N-[(2E)-3-ethenyl-4-methylpenta-2,4-dien-2-yl]-4-fluoro-N,4-dimethylcyclohexan-1-amine

C16H26FN — CID 166788584

IUPACN-[(2E)-3-ethenyl-4-methylpenta-2,4-dien-2-yl]-4-fluoro-N,4-dimethylcyclohexan-1-amine
SMILESC=C/C(C(=C)C)=C(/C)N(C)C1CCC(C)(F)CC1
InChIInChI=1S/C16H26FN/c1-7-15(12(2)3)13(4)18(6)14-8-10-16(5,17)11-9-14/h7,14H,1-2,8-11H2,3-6H3/b15-13+
InChIKeySJUYWXMVDNXNSC-FYWRMAATSA-N
MW251.39 g/mol
LogP4.63
Rot. Bonds4

About N-[(2E)-3-ethenyl-4-methylpenta-2,4-dien-2-yl]-4-fluoro-N,4-dimethylcyclohexan-1-amine

N-[(2E)-3-ethenyl-4-methylpenta-2,4-dien-2-yl]-4-fluoro-N,4-dimethylcyclohexan-1-amine (PubChem CID 166788584) has the molecular formula C16H26FN and a molecular weight of 251.39 g/mol. Its IUPAC name is N-[(2E)-3-ethenyl-4-methylpenta-2,4-dien-2-yl]-4-fluoro-N,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(2E)-3-ethenyl-4-methylpenta-2,4-dien-2-yl]-4-fluoro-N,4-dimethylcyclohexan-1-amine
PubChem CID166788584
Molecular FormulaC16H26FN
Molecular Weight251.39 g/mol
Exact Mass251.20
IUPAC NameN-[(2E)-3-ethenyl-4-methylpenta-2,4-dien-2-yl]-4-fluoro-N,4-dimethylcyclohexan-1-amine
SMILESC=C/C(C(=C)C)=C(/C)N(C)C1CCC(C)(F)CC1
InChIInChI=1S/C16H26FN/c1-7-15(12(2)3)13(4)18(6)14-8-10-16(5,17)11-9-14/h7,14H,1-2,8-11H2,3-6H3/b15-13+
InChIKeySJUYWXMVDNXNSC-FYWRMAATSA-N
XLogP4.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine
CID 23123206
(3E)-N-[(2S)-4-[(1S,5R)-3,5-difluorocyclohex-3-en-1-yl]butan-2-yl]-6-methyl-N-prop-2-enylhepta-1,3-dien-3-amine
CID 122647527
(3Z)-N-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-4,5-dimethyl-N-propan-2-yl-3-prop-1-en-2-ylnona-1,3-dien-2-amine
CID 130242943
(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylidene-3-(3-methyl-2-prop-1-en-2-ylpentyl)octa-1,3,6-trien-2-amine
CID 132123939
(6E,8E)-6-ethenyl-N,5-diethyl-9-fluoro-N-methyldeca-6,8-dien-1-amine
CID 134365586
(2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole
CID 135294797
(6E)-6-[(E,2E)-3-ethyl-2-ethylidene-4-methylhex-3-enylidene]-1-[(4-fluoro-4-methylcyclohexyl)methyl]-4-methyl-5-methylidene-2H-pyridine
CID 135295121
N-methyl-N-(4-methylcyclohexyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 143189849
(E)-3-ethenyl-1,1-difluoro-N-heptan-3-yl-N-methyl-4-methylidenehept-2-en-2-amine
CID 167104618
N-[(E)-6-ethenyloct-6-en-3-yl]-6-fluoro-N,4-dimethylcyclohexa-1,5-dien-1-amine
CID 173842377
(2R)-1,6-diethyl-2-[(E,2S)-5-fluoro-3-methylhept-4-en-2-yl]-4-methylidene-2,3-dihydropyridine
CID 173863381
5-Cyclohexa-2,4-dien-1-yl-3-fluoro-1-methyl-2-methylidenepyrrolidine
CID 175611923

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-3-ethenyl-4-methylpenta-2,4-dien-2-yl]-4-fluoro-N,4-dimethylcyclohexan-1-amine?
The IUPAC name of N-[(2E)-3-ethenyl-4-methylpenta-2,4-dien-2-yl]-4-fluoro-N,4-dimethylcyclohexan-1-amine (CID 166788584) is N-[(2E)-3-ethenyl-4-methylpenta-2,4-dien-2-yl]-4-fluoro-N,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[(2E)-3-ethenyl-4-methylpenta-2,4-dien-2-yl]-4-fluoro-N,4-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[(2E)-3-ethenyl-4-methylpenta-2,4-dien-2-yl]-4-fluoro-N,4-dimethylcyclohexan-1-amine is C=C/C(C(=C)C)=C(/C)N(C)C1CCC(C)(F)CC1.
What is the InChIKey of N-[(2E)-3-ethenyl-4-methylpenta-2,4-dien-2-yl]-4-fluoro-N,4-dimethylcyclohexan-1-amine?
The InChIKey is SJUYWXMVDNXNSC-FYWRMAATSA-N. The full InChI is InChI=1S/C16H26FN/c1-7-15(12(2)3)13(4)18(6)14-8-10-16(5,17)11-9-14/h7,14H,1-2,8-11H2,3-6H3/b15-13+.
What are the key properties of N-[(2E)-3-ethenyl-4-methylpenta-2,4-dien-2-yl]-4-fluoro-N,4-dimethylcyclohexan-1-amine?
N-[(2E)-3-ethenyl-4-methylpenta-2,4-dien-2-yl]-4-fluoro-N,4-dimethylcyclohexan-1-amine has a molecular weight of 251.39 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3-ethenyl-4-methylpenta-2,4-dien-2-yl]-4-fluoro-N,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 166788584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).