cumene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-phenyl-4-propan-2-ylbenzene);1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine

C111H135F5N4O — CID 167593966

IUPACcumene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-phenyl-4-propan-2-ylbenzene);1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine
SMILESCC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(-c2cccnc2)cc1.CC(C)c1ccc(N2CCCCC2)cc1.CC(C)c1cccc(C(C)(F)F)c1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1nnc(-c2ccc(C(C)C)cc2)o1
InChIInChI=1S/2C15H16.C14H15N.C14H21N.C12H14N2O.C11H13F3.C11H14F2.C10H14.C9H12/c2*1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-11(2)12-5-7-13(8-6-12)14-4-3-9-15-10-14;1-12(2)13-6-8-14(9-7-13)15-10-4-3-5-11-15;1-8(2)10-4-6-11(7-5-10)12-14-13-9(3)15-12;1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)9-5-4-6-10(7-9)11(3,12)13;1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9/h2*3-12H,1-2H3;3-11H,1-2H3;6-9,12H,3-5,10-11H2,1-2H3;4-8H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;3-8H,1-2H3
InChIKeyIUJRNDMOMLJKJJ-UHFFFAOYSA-N
MW1636.32 g/mol
LogP33.78
Rot. Bonds15

About cumene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-phenyl-4-propan-2-ylbenzene);1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine

cumene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-phenyl-4-propan-2-ylbenzene);1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine (PubChem CID 167593966) has the molecular formula C111H135F5N4O and a molecular weight of 1636.32 g/mol. Its IUPAC name is cumene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-phenyl-4-propan-2-ylbenzene);1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine.

Molecular Properties

Compound Namecumene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-phenyl-4-propan-2-ylbenzene);1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine
PubChem CID167593966
Molecular FormulaC111H135F5N4O
Molecular Weight1636.32 g/mol
Exact Mass1635.06
IUPAC Namecumene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-phenyl-4-propan-2-ylbenzene);1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine
SMILESCC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(-c2cccnc2)cc1.CC(C)c1ccc(N2CCCCC2)cc1.CC(C)c1cccc(C(C)(F)F)c1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1nnc(-c2ccc(C(C)C)cc2)o1
InChIInChI=1S/2C15H16.C14H15N.C14H21N.C12H14N2O.C11H13F3.C11H14F2.C10H14.C9H12/c2*1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-11(2)12-5-7-13(8-6-12)14-4-3-9-15-10-14;1-12(2)13-6-8-14(9-7-13)15-10-4-3-5-11-15;1-8(2)10-4-6-11(7-5-10)12-14-13-9(3)15-12;1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)9-5-4-6-10(7-9)11(3,12)13;1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9/h2*3-12H,1-2H3;3-11H,1-2H3;6-9,12H,3-5,10-11H2,1-2H3;4-8H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;3-8H,1-2H3
InChIKeyIUJRNDMOMLJKJJ-UHFFFAOYSA-N
XLogP33.78
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001636.32
LogP ≤ 533.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze cumene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-phenyl-4-propan-2-ylbenzene);1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine with MolForge

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Related Compounds

US10464911, Example 30
CID 126508037
US10464911, Example 53
CID 126508807
N-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methyl-2-pyridin-2-ylethanamine
CID 38031120
2-[(1R,2R,15R,18R,19S,22S,25R,26S,27S)-8-fluoro-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4(13),5,7,9,11,28-hexaen-22-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 137660107
2-(4-Fluorophenyl)-5-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3,4-oxadiazole
CID 172449404
2-Phenyl-5-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3,4-oxadiazole
CID 172460588
2-(3-Fluorophenyl)-5-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-1,3,4-oxadiazole
CID 172469295
N-methyl-N-[[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-pyridin-2-ylethanamine
CID 38030361
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpyridine-4-carbothioamide
CID 165402470
N,N-bis(4-fluorophenyl)-4-[5-(4-pyridin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]aniline
CID 101481953
3-fluoro-N-[4-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]pyridine-4-carboxamide
CID 11523642
(2R)-4-(5-(Isoquinolin-6-yl)-1,3,4-oxadiazol-2-yl)-1-(4-(trifluoromethyl)phenyl)butan-2-amine
CID 57950640

Frequently Asked Questions

What is the IUPAC name of cumene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-phenyl-4-propan-2-ylbenzene);1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine?
The IUPAC name of cumene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-phenyl-4-propan-2-ylbenzene);1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine (CID 167593966) is cumene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-phenyl-4-propan-2-ylbenzene);1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine.
What is the SMILES notation for cumene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-phenyl-4-propan-2-ylbenzene);1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine?
The canonical SMILES for cumene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-phenyl-4-propan-2-ylbenzene);1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine is CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(-c2cccnc2)cc1.CC(C)c1ccc(N2CCCCC2)cc1.CC(C)c1cccc(C(C)(F)F)c1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1nnc(-c2ccc(C(C)C)cc2)o1.
What is the InChIKey of cumene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-phenyl-4-propan-2-ylbenzene);1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine?
The InChIKey is IUJRNDMOMLJKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H16.C14H15N.C14H21N.C12H14N2O.C11H13F3.C11H14F2.C10H14.C9H12/c2*1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-11(2)12-5-7-13(8-6-12)14-4-3-9-15-10-14;1-12(2)13-6-8-14(9-7-13)15-10-4-3-5-11-15;1-8(2)10-4-6-11(7-5-10)12-14-13-9(3)15-12;1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)9-5-4-6-10(7-9)11(3,12)13;1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9/h2*3-12H,1-2H3;3-11H,1-2H3;6-9,12H,3-5,10-11H2,1-2H3;4-8H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;3-8H,1-2H3.
What are the key properties of cumene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-phenyl-4-propan-2-ylbenzene);1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine?
cumene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-phenyl-4-propan-2-ylbenzene);1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine has a molecular weight of 1636.32 g/mol, XLogP of 33.78, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;bis(1-phenyl-4-propan-2-ylbenzene);1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine is sourced from PubChem (CID 167593966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).