N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]ethanamine

C17H29F2N — CID 106656735

IUPACN-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]ethanamine
SMILESCCNC(C1=CCCCCCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C17H29F2N/c1-2-20-16(14-8-6-4-3-5-7-9-14)15-10-12-17(18,19)13-11-15/h8,15-16,20H,2-7,9-13H2,1H3
InChIKeyQXXLANOZIXOSQN-UHFFFAOYSA-N
MW285.42 g/mol
LogP5.07
Rot. Bonds4

About N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]ethanamine

N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]ethanamine (PubChem CID 106656735) has the molecular formula C17H29F2N and a molecular weight of 285.42 g/mol. Its IUPAC name is N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]ethanamine
PubChem CID106656735
Molecular FormulaC17H29F2N
Molecular Weight285.42 g/mol
Exact Mass285.23
IUPAC NameN-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]ethanamine
SMILESCCNC(C1=CCCCCCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C17H29F2N/c1-2-20-16(14-8-6-4-3-5-7-9-14)15-10-12-17(18,19)13-11-15/h8,15-16,20H,2-7,9-13H2,1H3
InChIKeyQXXLANOZIXOSQN-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propan-2-ylbutan-1-amine
CID 46886826
N-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexylpentan-2-amine
CID 172469915
N-[(E)-1,1,1-trifluorodec-2-en-4-yl]cyclohexanamine
CID 11033637
2-[5-(Trifluoromethyl)hept-1-en-2-yl]piperidine
CID 70329148
(2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine
CID 90434015
6-(1,1-Difluoroethyl)-4-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 118357208
6-(4-Fluoro-5-methylcyclohex-2-en-1-yl)-5-methyl-1,2,3,6-tetrahydropyridine
CID 118448092
2-(1-fluoro-5,7-dimethylnon-6-en-4-ylidene)-N-methyl-3-(2-methylpentyl)cyclopropan-1-amine
CID 123194306
3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine
CID 123464797
2-[(E)-7,7-difluoro-5-methylhept-2-en-3-yl]-3,5,6-trimethyl-1,2,3,4-tetrahydropyridine
CID 137400808
4-methyl-N-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dienyl]cyclohept-2-en-1-amine
CID 138662155
6-(4-Fluoro-6-methylcyclohept-2-en-1-yl)-5-methyl-1,2,3,6-tetrahydropyridine
CID 139453704

Frequently Asked Questions

What is the IUPAC name of N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]ethanamine?
The IUPAC name of N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]ethanamine (CID 106656735) is N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]ethanamine.
What is the SMILES notation for N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]ethanamine?
The canonical SMILES for N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]ethanamine is CCNC(C1=CCCCCCC1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]ethanamine?
The InChIKey is QXXLANOZIXOSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F2N/c1-2-20-16(14-8-6-4-3-5-7-9-14)15-10-12-17(18,19)13-11-15/h8,15-16,20H,2-7,9-13H2,1H3.
What are the key properties of N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]ethanamine?
N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]ethanamine has a molecular weight of 285.42 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]ethanamine is sourced from PubChem (CID 106656735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).