(2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine

C17H31F2N — CID 167169510

IUPAC(2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine
SMILESCCCCC(C)N(C)C/C=C(/C)\C(=C/CC)\C(C)(F)F
InChIInChI=1S/C17H31F2N/c1-7-9-11-15(4)20(6)13-12-14(3)16(10-8-2)17(5,18)19/h10,12,15H,7-9,11,13H2,1-6H3/b14-12-,16-10+
InChIKeyLRWHFGDYEPKVHF-XYVMAKOOSA-N
MW287.40 g/mol
LogP6.10
Rot. Bonds9

About (2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine

(2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine (PubChem CID 167169510) has the molecular formula C17H31F2N and a molecular weight of 287.40 g/mol. Its IUPAC name is (2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine.

Molecular Properties

Compound Name(2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine
PubChem CID167169510
Molecular FormulaC17H31F2N
Molecular Weight287.40 g/mol
Exact Mass287.24
IUPAC Name(2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine
SMILESCCCCC(C)N(C)C/C=C(/C)\C(=C/CC)\C(C)(F)F
InChIInChI=1S/C17H31F2N/c1-7-9-11-15(4)20(6)13-12-14(3)16(10-8-2)17(5,18)19/h10,12,15H,7-9,11,13H2,1-6H3/b14-12-,16-10+
InChIKeyLRWHFGDYEPKVHF-XYVMAKOOSA-N
XLogP6.10
TPSA3.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity332

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.40
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine with MolForge

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Related Compounds

1-fluoro-N-(fluoromethyl)-N-hexylcyclohexa-2,4-dien-1-amine
CID 17948295
N-butyl-1-fluoro-N-hexylcyclohexa-2,4-dien-1-amine
CID 17948392
1-fluoro-N-hexyl-N-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 69896644
1-fluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexa-2,4-dien-1-amine
CID 88042753
7-Fluoro-2-propan-2-yl-1,3,4,5-tetrahydrocyclohepta[c]pyridine
CID 91218244
5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine
CID 123386403
1-Ethyl-2-(4-fluoropenta-2,4-dien-2-yl)pyrrolidine
CID 123887890
N-ethyl-N-[3-[(4Z)-5-ethyl-8-fluoro-6-methylcycloocta-1,4,6-trien-1-yl]propyl]butan-1-amine
CID 130243097
(4Z)-4-[(Z)-1,2-difluoroethenyl]-N,N-dipropylhepta-4,6-dien-1-amine
CID 130243422
1-[[4-Methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]azetidine
CID 130286923
N-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine
CID 131995465
(2R)-2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrrolidine
CID 134386180

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine?
The IUPAC name of (2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine (CID 167169510) is (2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine.
What is the SMILES notation for (2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine?
The canonical SMILES for (2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine is CCCCC(C)N(C)C/C=C(/C)\C(=C/CC)\C(C)(F)F.
What is the InChIKey of (2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine?
The InChIKey is LRWHFGDYEPKVHF-XYVMAKOOSA-N. The full InChI is InChI=1S/C17H31F2N/c1-7-9-11-15(4)20(6)13-12-14(3)16(10-8-2)17(5,18)19/h10,12,15H,7-9,11,13H2,1-6H3/b14-12-,16-10+.
What are the key properties of (2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine?
(2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine has a molecular weight of 287.40 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine is sourced from PubChem (CID 167169510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).