(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

C21H33F2N — CID 122647527

IUPAC(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
SMILESC=CCN(/C(C=C)=C/CC(C)C)[C@@H](C)CC[C@@H]1CC(F)=C[C@H](F)C1
InChIInChI=1S/C21H33F2N/c1-6-12-24(21(7-2)11-8-16(3)4)17(5)9-10-18-13-19(22)15-20(23)14-18/h6-7,11,15-19H,1-2,8-10,12-14H2,3-5H3/b21-11+/t17-,18-,19+/m0/s1
InChIKeyJHVLIRVBUXYJPQ-ZUWKYZGJSA-N
MW337.50 g/mol
LogP6.36
Rot. Bonds10

About (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

(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 (PubChem CID 122647527) has the molecular formula C21H33F2N and a molecular weight of 337.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122647527
Molecular FormulaC21H33F2N
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name(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
SMILESC=CCN(/C(C=C)=C/CC(C)C)[C@@H](C)CC[C@@H]1CC(F)=C[C@H](F)C1
InChIInChI=1S/C21H33F2N/c1-6-12-24(21(7-2)11-8-16(3)4)17(5)9-10-18-13-19(22)15-20(23)14-18/h6-7,11,15-19H,1-2,8-10,12-14H2,3-5H3/b21-11+/t17-,18-,19+/m0/s1
InChIKeyJHVLIRVBUXYJPQ-ZUWKYZGJSA-N
XLogP6.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.50
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

N-(3-ethylheptyl)-1,5-difluoro-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
CID 17948343
1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine
CID 23123042
N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine
CID 23123206
1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
CID 23123387
1-fluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
CID 87883104
N,N-diethyl-4-[2-(2-fluorocyclohex-3-en-1-yl)ethyl]cyclohexen-1-amine
CID 89985331
N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine
CID 123490671
1-Buta-1,3-dien-2-yl-4-(6-fluorohexa-3,5-dienyl)piperidine
CID 123697465
6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine
CID 129156390
(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)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine
CID 130243094
(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylideneocta-1,3,6-trien-2-amine
CID 132123933

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN(/C(C=C)=C/CC(C)C)[C@@H](C)CC[C@@H]1CC(F)=C[C@H](F)C1.
What is the InChIKey of (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?
The InChIKey is JHVLIRVBUXYJPQ-ZUWKYZGJSA-N. The full InChI is InChI=1S/C21H33F2N/c1-6-12-24(21(7-2)11-8-16(3)4)17(5)9-10-18-13-19(22)15-20(23)14-18/h6-7,11,15-19H,1-2,8-10,12-14H2,3-5H3/b21-11+/t17-,18-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 337.50 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122647527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).