1-fluoro-3-[4-[2-(4-methylcycloheptyl)ethyl]cyclohexa-1,5-dien-1-yl]butan-2-amine

C20H34FN — CID 134316538

IUPAC1-fluoro-3-[4-[2-(4-methylcycloheptyl)ethyl]cyclohexa-1,5-dien-1-yl]butan-2-amine
SMILESCC1CCCC(CCC2C=CC(C(C)C(N)CF)=CC2)CC1
InChIInChI=1S/C20H34FN/c1-15-4-3-5-17(7-6-15)8-9-18-10-12-19(13-11-18)16(2)20(22)14-21/h10,12-13,15-18,20H,3-9,11,14,22H2,1-2H3
InChIKeyWWBGRSMJIPDOMF-UHFFFAOYSA-N
MW307.50 g/mol
LogP5.42
Rot. Bonds6

About 1-fluoro-3-[4-[2-(4-methylcycloheptyl)ethyl]cyclohexa-1,5-dien-1-yl]butan-2-amine

1-fluoro-3-[4-[2-(4-methylcycloheptyl)ethyl]cyclohexa-1,5-dien-1-yl]butan-2-amine (PubChem CID 134316538) has the molecular formula C20H34FN and a molecular weight of 307.50 g/mol. Its IUPAC name is 1-fluoro-3-[4-[2-(4-methylcycloheptyl)ethyl]cyclohexa-1,5-dien-1-yl]butan-2-amine.

Molecular Properties

Compound Name1-fluoro-3-[4-[2-(4-methylcycloheptyl)ethyl]cyclohexa-1,5-dien-1-yl]butan-2-amine
PubChem CID134316538
Molecular FormulaC20H34FN
Molecular Weight307.50 g/mol
Exact Mass307.27
IUPAC Name1-fluoro-3-[4-[2-(4-methylcycloheptyl)ethyl]cyclohexa-1,5-dien-1-yl]butan-2-amine
SMILESCC1CCCC(CCC2C=CC(C(C)C(N)CF)=CC2)CC1
InChIInChI=1S/C20H34FN/c1-15-4-3-5-17(7-6-15)8-9-18-10-12-19(13-11-18)16(2)20(22)14-21/h10,12-13,15-18,20H,3-9,11,14,22H2,1-2H3
InChIKeyWWBGRSMJIPDOMF-UHFFFAOYSA-N
XLogP5.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.50
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-fluoro-3-[4-[2-(4-methylcycloheptyl)ethyl]cyclohexa-1,5-dien-1-yl]butan-2-amine with MolForge

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Related Compounds

(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-1-amine
CID 445554
(4E,10E,12E)-15-fluoro-2,4,6,8,10,16-hexamethylheptadeca-2,4,10,12-tetraen-7-amine
CID 89090365
6-[2-(2-Ethyl-2-fluoro-3-methylbutyl)cyclopropyl]-3-ethylideneocta-4,6-dien-2-amine
CID 90898692
N-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine
CID 130256882
N-[2-[2-(2-ethylpentyl)-5-fluorocyclohepta-2,4-dien-1-yl]ethyl]propan-2-amine
CID 130371419
1-Fluoro-3-[4-(2-methylbutyl)cyclohexa-1,5-dien-1-yl]pentan-2-amine
CID 134316413
1-fluoro-3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclohexa-1,5-dien-1-yl]pentan-2-amine
CID 134316547
6-[4-(7-fluorononyl)-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]hexan-1-amine
CID 135225512
1-(2-Fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine
CID 142905008
1-[4-(2-Fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-methylideneheptan-2-amine
CID 144382024
4-[(3Z,6E)-3-[(Z)-1,2-difluoroethenyl]octa-3,6-dienyl]cyclohexan-1-amine
CID 144405278
(10Z,13E)-10-[(Z)-1,2-difluoroethenyl]-5,6,9-trimethylpentadeca-10,13-dien-2-amine
CID 144405281

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[4-[2-(4-methylcycloheptyl)ethyl]cyclohexa-1,5-dien-1-yl]butan-2-amine?
The IUPAC name of 1-fluoro-3-[4-[2-(4-methylcycloheptyl)ethyl]cyclohexa-1,5-dien-1-yl]butan-2-amine (CID 134316538) is 1-fluoro-3-[4-[2-(4-methylcycloheptyl)ethyl]cyclohexa-1,5-dien-1-yl]butan-2-amine.
What is the SMILES notation for 1-fluoro-3-[4-[2-(4-methylcycloheptyl)ethyl]cyclohexa-1,5-dien-1-yl]butan-2-amine?
The canonical SMILES for 1-fluoro-3-[4-[2-(4-methylcycloheptyl)ethyl]cyclohexa-1,5-dien-1-yl]butan-2-amine is CC1CCCC(CCC2C=CC(C(C)C(N)CF)=CC2)CC1.
What is the InChIKey of 1-fluoro-3-[4-[2-(4-methylcycloheptyl)ethyl]cyclohexa-1,5-dien-1-yl]butan-2-amine?
The InChIKey is WWBGRSMJIPDOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN/c1-15-4-3-5-17(7-6-15)8-9-18-10-12-19(13-11-18)16(2)20(22)14-21/h10,12-13,15-18,20H,3-9,11,14,22H2,1-2H3.
What are the key properties of 1-fluoro-3-[4-[2-(4-methylcycloheptyl)ethyl]cyclohexa-1,5-dien-1-yl]butan-2-amine?
1-fluoro-3-[4-[2-(4-methylcycloheptyl)ethyl]cyclohexa-1,5-dien-1-yl]butan-2-amine has a molecular weight of 307.50 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[4-[2-(4-methylcycloheptyl)ethyl]cyclohexa-1,5-dien-1-yl]butan-2-amine is sourced from PubChem (CID 134316538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).