N-[cyclohepten-1-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine

C17H28F3N — CID 106656962

IUPACN-[cyclohepten-1-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine
SMILESCCNC(C1=CCCCCC1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C17H28F3N/c1-2-21-16(13-7-5-3-4-6-8-13)14-9-11-15(12-10-14)17(18,19)20/h7,14-16,21H,2-6,8-12H2,1H3
InChIKeyLZSGSUCFPHQKEC-UHFFFAOYSA-N
MW303.41 g/mol
LogP5.22
Rot. Bonds4

About N-[cyclohepten-1-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine

N-[cyclohepten-1-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine (PubChem CID 106656962) has the molecular formula C17H28F3N and a molecular weight of 303.41 g/mol. Its IUPAC name is N-[cyclohepten-1-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[cyclohepten-1-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine
PubChem CID106656962
Molecular FormulaC17H28F3N
Molecular Weight303.41 g/mol
Exact Mass303.22
IUPAC NameN-[cyclohepten-1-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine
SMILESCCNC(C1=CCCCCC1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C17H28F3N/c1-2-21-16(13-7-5-3-4-6-8-13)14-9-11-15(12-10-14)17(18,19)20/h7,14-16,21H,2-6,8-12H2,1H3
InChIKeyLZSGSUCFPHQKEC-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.41
LogP ≤ 55.22
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

N-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexylpentan-2-amine
CID 172469915
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
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
N-[2-[2-(2-ethylpentyl)-5-fluorocyclohepta-2,4-dien-1-yl]ethyl]propan-2-amine
CID 130371419
(2Z,3E)-8-(1,1-difluoroethyl)-N-methyl-2,3-di(propylidene)spiro[4.5]decan-4-amine
CID 132100987
(3Z)-4-N',6-diethyl-3-[[2-fluoro-4-(5-fluorooctan-4-yl)cyclohexyl]methylidene]-5-methylnon-8-ene-4,4-diamine
CID 134423406
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
6-[(5S)-4-fluoro-5-methylcyclohex-2-en-1-yl]-5-methyl-1,2,3,6-tetrahydropyridine
CID 139453705
2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine
CID 142802718

Frequently Asked Questions

What is the IUPAC name of N-[cyclohepten-1-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine?
The IUPAC name of N-[cyclohepten-1-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine (CID 106656962) is N-[cyclohepten-1-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[cyclohepten-1-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[cyclohepten-1-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine is CCNC(C1=CCCCCC1)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[cyclohepten-1-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine?
The InChIKey is LZSGSUCFPHQKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N/c1-2-21-16(13-7-5-3-4-6-8-13)14-9-11-15(12-10-14)17(18,19)20/h7,14-16,21H,2-6,8-12H2,1H3.
What are the key properties of N-[cyclohepten-1-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine?
N-[cyclohepten-1-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine has a molecular weight of 303.41 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohepten-1-yl-[4-(trifluoromethyl)cyclohexyl]methyl]ethanamine is sourced from PubChem (CID 106656962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).