(5E)-7,7,7-trifluoro-6-methyl-N-octan-3-ylhepta-1,5-dien-2-amine

C16H28F3N — CID 166968645

IUPAC(5E)-7,7,7-trifluoro-6-methyl-N-octan-3-ylhepta-1,5-dien-2-amine
SMILESC=C(CC/C=C(\C)C(F)(F)F)NC(CC)CCCCC
InChIInChI=1S/C16H28F3N/c1-5-7-8-12-15(6-2)20-14(4)11-9-10-13(3)16(17,18)19/h10,15,20H,4-9,11-12H2,1-3H3/b13-10+
InChIKeyMWWHFXPRLROXBV-JLHYYAGUSA-N
MW291.40 g/mol
LogP5.74
Rot. Bonds10

About (5E)-7,7,7-trifluoro-6-methyl-N-octan-3-ylhepta-1,5-dien-2-amine

(5E)-7,7,7-trifluoro-6-methyl-N-octan-3-ylhepta-1,5-dien-2-amine (PubChem CID 166968645) has the molecular formula C16H28F3N and a molecular weight of 291.40 g/mol. Its IUPAC name is (5E)-7,7,7-trifluoro-6-methyl-N-octan-3-ylhepta-1,5-dien-2-amine.

Molecular Properties

Compound Name(5E)-7,7,7-trifluoro-6-methyl-N-octan-3-ylhepta-1,5-dien-2-amine
PubChem CID166968645
Molecular FormulaC16H28F3N
Molecular Weight291.40 g/mol
Exact Mass291.22
IUPAC Name(5E)-7,7,7-trifluoro-6-methyl-N-octan-3-ylhepta-1,5-dien-2-amine
SMILESC=C(CC/C=C(\C)C(F)(F)F)NC(CC)CCCCC
InChIInChI=1S/C16H28F3N/c1-5-7-8-12-15(6-2)20-14(4)11-9-10-13(3)16(17,18)19/h10,15,20H,4-9,11-12H2,1-3H3/b13-10+
InChIKeyMWWHFXPRLROXBV-JLHYYAGUSA-N
XLogP5.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.40
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-pentyl-2-(trifluoromethyl)-2,3-dihydro-1H-pyrrole
CID 70124611
N'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine
CID 89209357
(Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine
CID 118984030
N-(2,2-difluoroethyl)-6-methylhept-5-en-2-amine
CID 121451140
6-methyl-N-(2,2,2-trifluoroethyl)hept-5-en-2-amine
CID 121451147
2-[(E)-7,7-difluoro-5-methylhept-2-en-3-yl]-3,5,6-trimethyl-1,2,3,4-tetrahydropyridine
CID 137400808
(6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine
CID 139471121
2-[(Z)-5,5,5-trifluoro-4-methylpent-3-enyl]pyrrolidine
CID 145110985
N-(2-fluoropropyl)-4-methylcyclohex-3-en-1-amine
CID 154694573
(E)-N-[(Z)-4,4-difluoro-5-methylhex-2-en-2-yl]-4,4-difluoro-3,6,7-trimethyloct-5-en-1-amine
CID 155082561
N-[1-[3-(2,2-difluoroethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylhexan-3-amine
CID 166669730
1-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-3,3-difluoro-N-methylhexan-2-amine
CID 166670504

Frequently Asked Questions

What is the IUPAC name of (5E)-7,7,7-trifluoro-6-methyl-N-octan-3-ylhepta-1,5-dien-2-amine?
The IUPAC name of (5E)-7,7,7-trifluoro-6-methyl-N-octan-3-ylhepta-1,5-dien-2-amine (CID 166968645) is (5E)-7,7,7-trifluoro-6-methyl-N-octan-3-ylhepta-1,5-dien-2-amine.
What is the SMILES notation for (5E)-7,7,7-trifluoro-6-methyl-N-octan-3-ylhepta-1,5-dien-2-amine?
The canonical SMILES for (5E)-7,7,7-trifluoro-6-methyl-N-octan-3-ylhepta-1,5-dien-2-amine is C=C(CC/C=C(\C)C(F)(F)F)NC(CC)CCCCC.
What is the InChIKey of (5E)-7,7,7-trifluoro-6-methyl-N-octan-3-ylhepta-1,5-dien-2-amine?
The InChIKey is MWWHFXPRLROXBV-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H28F3N/c1-5-7-8-12-15(6-2)20-14(4)11-9-10-13(3)16(17,18)19/h10,15,20H,4-9,11-12H2,1-3H3/b13-10+.
What are the key properties of (5E)-7,7,7-trifluoro-6-methyl-N-octan-3-ylhepta-1,5-dien-2-amine?
(5E)-7,7,7-trifluoro-6-methyl-N-octan-3-ylhepta-1,5-dien-2-amine has a molecular weight of 291.40 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-7,7,7-trifluoro-6-methyl-N-octan-3-ylhepta-1,5-dien-2-amine is sourced from PubChem (CID 166968645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).