3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene

C40H74F3N — CID 142110455

IUPAC3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene
SMILESC=C(C)C(NC)C(CCC)CCC.C=CC(CC)CC(C)C.C=CCC1C=C(C(C)(F)F)C=C(C(C)(C)F)C1.CC(C)(C)C
InChIInChI=1S/C14H19F3.C12H25N.C9H18.C5H12/c1-5-6-10-7-11(13(2,3)15)9-12(8-10)14(4,16)17;1-6-8-11(9-7-2)12(13-5)10(3)4;1-5-9(6-2)7-8(3)4;1-5(2,3)4/h5,8-10H,1,6-7H2,2-4H3;11-13H,3,6-9H2,1-2,4-5H3;5,8-9H,1,6-7H2,2-4H3;1-4H3
InChIKeyWNUXOIXDGGPEGZ-UHFFFAOYSA-N
MW626.03 g/mol
LogP13.50
Rot. Bonds15

About 3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene

3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene (PubChem CID 142110455) has the molecular formula C40H74F3N and a molecular weight of 626.03 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene
PubChem CID142110455
Molecular FormulaC40H74F3N
Molecular Weight626.03 g/mol
Exact Mass625.58
IUPAC Name3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene
SMILESC=C(C)C(NC)C(CCC)CCC.C=CC(CC)CC(C)C.C=CCC1C=C(C(C)(F)F)C=C(C(C)(C)F)C1.CC(C)(C)C
InChIInChI=1S/C14H19F3.C12H25N.C9H18.C5H12/c1-5-6-10-7-11(13(2,3)15)9-12(8-10)14(4,16)17;1-6-8-11(9-7-2)12(13-5)10(3)4;1-5-9(6-2)7-8(3)4;1-5(2,3)4/h5,8-10H,1,6-7H2,2-4H3;11-13H,3,6-9H2,1-2,4-5H3;5,8-9H,1,6-7H2,2-4H3;1-4H3
InChIKeyWNUXOIXDGGPEGZ-UHFFFAOYSA-N
XLogP13.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.03
LogP ≤ 513.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene?
The IUPAC name of 3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene (CID 142110455) is 3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene is C=C(C)C(NC)C(CCC)CCC.C=CC(CC)CC(C)C.C=CCC1C=C(C(C)(F)F)C=C(C(C)(C)F)C1.CC(C)(C)C.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene?
The InChIKey is WNUXOIXDGGPEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3.C12H25N.C9H18.C5H12/c1-5-6-10-7-11(13(2,3)15)9-12(8-10)14(4,16)17;1-6-8-11(9-7-2)12(13-5)10(3)4;1-5-9(6-2)7-8(3)4;1-5(2,3)4/h5,8-10H,1,6-7H2,2-4H3;11-13H,3,6-9H2,1-2,4-5H3;5,8-9H,1,6-7H2,2-4H3;1-4H3.
What are the key properties of 3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene?
3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene has a molecular weight of 626.03 g/mol, XLogP of 13.50, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene is sourced from PubChem (CID 142110455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).