N-(3,3-difluoro-2-methylbutan-2-yl)-2-methylpropanamide;N-[(4-fluorophenyl)methyl]-2-methylpropanamide;3-methylbut-1-en-2-ylcyclobutane;N-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropan-1-amine;2-methylhex-4-yn-3-one;4-methyl-1-pyrazin-2-ylpentan-3-one;4-methyl-1-pyrazol-1-ylpentan-3-one;4-methyl-1-pyridin-2-ylpentan-3-one;4-methyl-1-pyridin-4-ylpentan-3-one;4-methyl-1-pyrimidin-4-ylpentan-3-one;4-methyl-1-(1,2,4-triazol-1-yl)pentan-3-one;molecular hydrogen;2,6,6-trimethylhept-4-yn-3-one

C114H176F6N14O10 — CID 157377393

About N-(3,3-difluoro-2-methylbutan-2-yl)-2-methylpropanamide;N-[(4-fluorophenyl)methyl]-2-methylpropanamide;3-methylbut-1-en-2-ylcyclobutane;N-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropan-1-amine;2-methylhex-4-yn-3-one;4-methyl-1-pyrazin-2-ylpentan-3-one;4-methyl-1-pyrazol-1-ylpentan-3-one;4-methyl-1-pyridin-2-ylpentan-3-one;4-methyl-1-pyridin-4-ylpentan-3-one;4-methyl-1-pyrimidin-4-ylpentan-3-one;4-methyl-1-(1,2,4-triazol-1-yl)pentan-3-one;molecular hydrogen;2,6,6-trimethylhept-4-yn-3-one

N-(3,3-difluoro-2-methylbutan-2-yl)-2-methylpropanamide;N-[(4-fluorophenyl)methyl]-2-methylpropanamide;3-methylbut-1-en-2-ylcyclobutane;N-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropan-1-amine;2-methylhex-4-yn-3-one;4-methyl-1-pyrazin-2-ylpentan-3-one;4-methyl-1-pyrazol-1-ylpentan-3-one;4-methyl-1-pyridin-2-ylpentan-3-one;4-methyl-1-pyridin-4-ylpentan-3-one;4-methyl-1-pyrimidin-4-ylpentan-3-one;4-methyl-1-(1,2,4-triazol-1-yl)pentan-3-one;molecular hydrogen;2,6,6-trimethylhept-4-yn-3-one (PubChem CID 157377393) has the molecular formula C114H176F6N14O10 and a molecular weight of 2016.74 g/mol. Its IUPAC name is N-(3,3-difluoro-2-methylbutan-2-yl)-2-methylpropanamide;N-[(4-fluorophenyl)methyl]-2-methylpropanamide;3-methylbut-1-en-2-ylcyclobutane;N-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropan-1-amine;2-methylhex-4-yn-3-one;4-methyl-1-pyrazin-2-ylpentan-3-one;4-methyl-1-pyrazol-1-ylpentan-3-one;4-methyl-1-pyridin-2-ylpentan-3-one;4-methyl-1-pyridin-4-ylpentan-3-one;4-methyl-1-pyrimidin-4-ylpentan-3-one;4-methyl-1-(1,2,4-triazol-1-yl)pentan-3-one;molecular hydrogen;2,6,6-trimethylhept-4-yn-3-one.

Molecular Properties

• Compound Name: N-(3,3-difluoro-2-methylbutan-2-yl)-2-methylpropanamide;N-[(4-fluorophenyl)methyl]-2-methylpropanamide;3-methylbut-1-en-2-ylcyclobutane;N-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropan-1-amine;2-methylhex-4-yn-3-one;4-methyl-1-pyrazin-2-ylpentan-3-one;4-methyl-1-pyrazol-1-ylpentan-3-one;4-methyl-1-pyridin-2-ylpentan-3-one;4-methyl-1-pyridin-4-ylpentan-3-one;4-methyl-1-pyrimidin-4-ylpentan-3-one;4-methyl-1-(1,2,4-triazol-1-yl)pentan-3-one;molecular hydrogen;2,6,6-trimethylhept-4-yn-3-one
• PubChem CID: 157377393
• Molecular Formula: C114H176F6N14O10
• Molecular Weight: 2016.74 g/mol
• Exact Mass: 2015.36
• IUPAC Name: N-(3,3-difluoro-2-methylbutan-2-yl)-2-methylpropanamide;N-[(4-fluorophenyl)methyl]-2-methylpropanamide;3-methylbut-1-en-2-ylcyclobutane;N-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropan-1-amine;2-methylhex-4-yn-3-one;4-methyl-1-pyrazin-2-ylpentan-3-one;4-methyl-1-pyrazol-1-ylpentan-3-one;4-methyl-1-pyridin-2-ylpentan-3-one;4-methyl-1-pyridin-4-ylpentan-3-one;4-methyl-1-pyrimidin-4-ylpentan-3-one;4-methyl-1-(1,2,4-triazol-1-yl)pentan-3-one;molecular hydrogen;2,6,6-trimethylhept-4-yn-3-one
• SMILES: C=C(C(C)C)C1CCC1.C=C(NC1(C(F)(F)F)CC1)C(C)C.CC#CC(=O)C(C)C.CC(C)C(=O)C#CC(C)(C)C.CC(C)C(=O)CCc1ccccn1.CC(C)C(=O)CCc1ccncc1.CC(C)C(=O)CCc1ccncn1.CC(C)C(=O)CCc1cnccn1.CC(C)C(=O)CCn1cccn1.CC(C)C(=O)CCn1cncn1.CC(C)C(=O)NC(C)(C)C(C)(F)F.CC(C)C(=O)NCc1ccc(F)cc1.[H][H].[H][H]
• InChI: InChI=1S/C11H14FNO.2C11H15NO.2C10H14N2O.C10H16O.C9H14F3N.C9H17F2NO.C9H14N2O.C9H16.C8H13N3O.C7H10O.2H2/c1-8(2)11(14)13-7-9-3-5-10(12)6-4-9;1-9(2)11(13)4-3-10-5-7-12-8-6-10;1-9(2)11(13)7-6-10-5-3-4-8-12-10;1-8(2)10(13)4-3-9-7-11-5-6-12-9;1-8(2)10(13)4-3-9-5-6-11-7-12-9;1-8(2)9(11)6-7-10(3,4)5;1-6(2)7(3)13-8(4-5-8)9(10,11)12;1-6(2)7(13)12-8(3,4)9(5,10)11;1-8(2)9(12)4-7-11-6-3-5-10-11;1-7(2)8(3)9-5-4-6-9;1-7(2)8(12)3-4-11-6-9-5-10-11;1-4-5-7(8)6(2)3;;/h3-6,8H,7H2,1-2H3,(H,13,14);5-9H,3-4H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;2*5-8H,3-4H2,1-2H3;8H,1-5H3;6,13H,3-5H2,1-2H3;6H,1-5H3,(H,12,13);3,5-6,8H,4,7H2,1-2H3;7,9H,3-6H2,1-2H3;5-7H,3-4H2,1-2H3;6H,1-3H3;2*1H
• InChIKey: BKMBRXOJQFYYOD-UHFFFAOYSA-N
• XLogP: 24.26
• TPSA: 332.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2016.74
LogP ≤ 5	24.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-methylbutan-2-yl)-2-methylpropanamide;N-[(4-fluorophenyl)methyl]-2-methylpropanamide;3-methylbut-1-en-2-ylcyclobutane;N-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropan-1-amine;2-methylhex-4-yn-3-one;4-methyl-1-pyrazin-2-ylpentan-3-one;4-methyl-1-pyrazol-1-ylpentan-3-one;4-methyl-1-pyridin-2-ylpentan-3-one;4-methyl-1-pyridin-4-ylpentan-3-one;4-methyl-1-pyrimidin-4-ylpentan-3-one;4-methyl-1-(1,2,4-triazol-1-yl)pentan-3-one;molecular hydrogen;2,6,6-trimethylhept-4-yn-3-one?

The IUPAC name of N-(3,3-difluoro-2-methylbutan-2-yl)-2-methylpropanamide;N-[(4-fluorophenyl)methyl]-2-methylpropanamide;3-methylbut-1-en-2-ylcyclobutane;N-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropan-1-amine;2-methylhex-4-yn-3-one;4-methyl-1-pyrazin-2-ylpentan-3-one;4-methyl-1-pyrazol-1-ylpentan-3-one;4-methyl-1-pyridin-2-ylpentan-3-one;4-methyl-1-pyridin-4-ylpentan-3-one;4-methyl-1-pyrimidin-4-ylpentan-3-one;4-methyl-1-(1,2,4-triazol-1-yl)pentan-3-one;molecular hydrogen;2,6,6-trimethylhept-4-yn-3-one (CID 157377393) is N-(3,3-difluoro-2-methylbutan-2-yl)-2-methylpropanamide;N-[(4-fluorophenyl)methyl]-2-methylpropanamide;3-methylbut-1-en-2-ylcyclobutane;N-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropan-1-amine;2-methylhex-4-yn-3-one;4-methyl-1-pyrazin-2-ylpentan-3-one;4-methyl-1-pyrazol-1-ylpentan-3-one;4-methyl-1-pyridin-2-ylpentan-3-one;4-methyl-1-pyridin-4-ylpentan-3-one;4-methyl-1-pyrimidin-4-ylpentan-3-one;4-methyl-1-(1,2,4-triazol-1-yl)pentan-3-one;molecular hydrogen;2,6,6-trimethylhept-4-yn-3-one.

What is the SMILES notation for N-(3,3-difluoro-2-methylbutan-2-yl)-2-methylpropanamide;N-[(4-fluorophenyl)methyl]-2-methylpropanamide;3-methylbut-1-en-2-ylcyclobutane;N-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropan-1-amine;2-methylhex-4-yn-3-one;4-methyl-1-pyrazin-2-ylpentan-3-one;4-methyl-1-pyrazol-1-ylpentan-3-one;4-methyl-1-pyridin-2-ylpentan-3-one;4-methyl-1-pyridin-4-ylpentan-3-one;4-methyl-1-pyrimidin-4-ylpentan-3-one;4-methyl-1-(1,2,4-triazol-1-yl)pentan-3-one;molecular hydrogen;2,6,6-trimethylhept-4-yn-3-one?

The canonical SMILES for N-(3,3-difluoro-2-methylbutan-2-yl)-2-methylpropanamide;N-[(4-fluorophenyl)methyl]-2-methylpropanamide;3-methylbut-1-en-2-ylcyclobutane;N-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropan-1-amine;2-methylhex-4-yn-3-one;4-methyl-1-pyrazin-2-ylpentan-3-one;4-methyl-1-pyrazol-1-ylpentan-3-one;4-methyl-1-pyridin-2-ylpentan-3-one;4-methyl-1-pyridin-4-ylpentan-3-one;4-methyl-1-pyrimidin-4-ylpentan-3-one;4-methyl-1-(1,2,4-triazol-1-yl)pentan-3-one;molecular hydrogen;2,6,6-trimethylhept-4-yn-3-one is C=C(C(C)C)C1CCC1.C=C(NC1(C(F)(F)F)CC1)C(C)C.CC#CC(=O)C(C)C.CC(C)C(=O)C#CC(C)(C)C.CC(C)C(=O)CCc1ccccn1.CC(C)C(=O)CCc1ccncc1.CC(C)C(=O)CCc1ccncn1.CC(C)C(=O)CCc1cnccn1.CC(C)C(=O)CCn1cccn1.CC(C)C(=O)CCn1cncn1.CC(C)C(=O)NC(C)(C)C(C)(F)F.CC(C)C(=O)NCc1ccc(F)cc1.[H][H].[H][H].

What is the InChIKey of N-(3,3-difluoro-2-methylbutan-2-yl)-2-methylpropanamide;N-[(4-fluorophenyl)methyl]-2-methylpropanamide;3-methylbut-1-en-2-ylcyclobutane;N-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropan-1-amine;2-methylhex-4-yn-3-one;4-methyl-1-pyrazin-2-ylpentan-3-one;4-methyl-1-pyrazol-1-ylpentan-3-one;4-methyl-1-pyridin-2-ylpentan-3-one;4-methyl-1-pyridin-4-ylpentan-3-one;4-methyl-1-pyrimidin-4-ylpentan-3-one;4-methyl-1-(1,2,4-triazol-1-yl)pentan-3-one;molecular hydrogen;2,6,6-trimethylhept-4-yn-3-one?

The InChIKey is BKMBRXOJQFYYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO.2C11H15NO.2C10H14N2O.C10H16O.C9H14F3N.C9H17F2NO.C9H14N2O.C9H16.C8H13N3O.C7H10O.2H2/c1-8(2)11(14)13-7-9-3-5-10(12)6-4-9;1-9(2)11(13)4-3-10-5-7-12-8-6-10;1-9(2)11(13)7-6-10-5-3-4-8-12-10;1-8(2)10(13)4-3-9-7-11-5-6-12-9;1-8(2)10(13)4-3-9-5-6-11-7-12-9;1-8(2)9(11)6-7-10(3,4)5;1-6(2)7(3)13-8(4-5-8)9(10,11)12;1-6(2)7(13)12-8(3,4)9(5,10)11;1-8(2)9(12)4-7-11-6-3-5-10-11;1-7(2)8(3)9-5-4-6-9;1-7(2)8(12)3-4-11-6-9-5-10-11;1-4-5-7(8)6(2)3;;/h3-6,8H,7H2,1-2H3,(H,13,14);5-9H,3-4H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;2*5-8H,3-4H2,1-2H3;8H,1-5H3;6,13H,3-5H2,1-2H3;6H,1-5H3,(H,12,13);3,5-6,8H,4,7H2,1-2H3;7,9H,3-6H2,1-2H3;5-7H,3-4H2,1-2H3;6H,1-3H3;2*1H.

What are the key properties of N-(3,3-difluoro-2-methylbutan-2-yl)-2-methylpropanamide;N-[(4-fluorophenyl)methyl]-2-methylpropanamide;3-methylbut-1-en-2-ylcyclobutane;N-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropan-1-amine;2-methylhex-4-yn-3-one;4-methyl-1-pyrazin-2-ylpentan-3-one;4-methyl-1-pyrazol-1-ylpentan-3-one;4-methyl-1-pyridin-2-ylpentan-3-one;4-methyl-1-pyridin-4-ylpentan-3-one;4-methyl-1-pyrimidin-4-ylpentan-3-one;4-methyl-1-(1,2,4-triazol-1-yl)pentan-3-one;molecular hydrogen;2,6,6-trimethylhept-4-yn-3-one?

N-(3,3-difluoro-2-methylbutan-2-yl)-2-methylpropanamide;N-[(4-fluorophenyl)methyl]-2-methylpropanamide;3-methylbut-1-en-2-ylcyclobutane;N-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropan-1-amine;2-methylhex-4-yn-3-one;4-methyl-1-pyrazin-2-ylpentan-3-one;4-methyl-1-pyrazol-1-ylpentan-3-one;4-methyl-1-pyridin-2-ylpentan-3-one;4-methyl-1-pyridin-4-ylpentan-3-one;4-methyl-1-pyrimidin-4-ylpentan-3-one;4-methyl-1-(1,2,4-triazol-1-yl)pentan-3-one;molecular hydrogen;2,6,6-trimethylhept-4-yn-3-one has a molecular weight of 2016.74 g/mol, XLogP of 24.26, 37 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-difluoro-2-methylbutan-2-yl)-2-methylpropanamide;N-[(4-fluorophenyl)methyl]-2-methylpropanamide;3-methylbut-1-en-2-ylcyclobutane;N-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropan-1-amine;2-methylhex-4-yn-3-one;4-methyl-1-pyrazin-2-ylpentan-3-one;4-methyl-1-pyrazol-1-ylpentan-3-one;4-methyl-1-pyridin-2-ylpentan-3-one;4-methyl-1-pyridin-4-ylpentan-3-one;4-methyl-1-pyrimidin-4-ylpentan-3-one;4-methyl-1-(1,2,4-triazol-1-yl)pentan-3-one;molecular hydrogen;2,6,6-trimethylhept-4-yn-3-one is sourced from PubChem (CID 157377393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).