N-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine

C17H25F2N — CID 81030415

IUPACN-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)(C)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C17H25F2N/c1-4-20-11-13-7-8-17(2,3)10-14(13)12-5-6-15(18)16(19)9-12/h5-6,9,13-14,20H,4,7-8,10-11H2,1-3H3
InChIKeyPGQPSMGYLICUFR-UHFFFAOYSA-N
MW281.39 g/mol
LogP4.48
Rot. Bonds4

About N-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine

N-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine (PubChem CID 81030415) has the molecular formula C17H25F2N and a molecular weight of 281.39 g/mol. Its IUPAC name is N-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
PubChem CID81030415
Molecular FormulaC17H25F2N
Molecular Weight281.39 g/mol
Exact Mass281.20
IUPAC NameN-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)(C)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C17H25F2N/c1-4-20-11-13-7-8-17(2,3)10-14(13)12-5-6-15(18)16(19)9-12/h5-6,9,13-14,20H,4,7-8,10-11H2,1-3H3
InChIKeyPGQPSMGYLICUFR-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[2-(3,5-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 81030132
N-[[2-(4-ethoxyphenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 81022966
N-[[2-(3-chloro-4-methylphenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine
CID 107561181
1-[2-(3-fluoro-4-methoxyphenyl)-4,4-dimethylcyclohexyl]-N-methylmethanamine
CID 81030407
N-[[2-(3-chlorophenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine
CID 81030568
N-[[2-(1-benzofuran-2-yl)-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 114735873
N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 107889433
N-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]ethanamine
CID 107290780
1-[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexyl]-N-methylmethanamine
CID 81021876
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylcyclohexyl]-N-methylmethanamine
CID 81021879
1-(4,4-dimethyl-2-phenylcyclohexyl)-N-methylmethanamine
CID 81031001
N-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine
CID 81030279

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine?
The IUPAC name of N-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine (CID 81030415) is N-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine is CCNCC1CCC(C)(C)CC1c1ccc(F)c(F)c1.
What is the InChIKey of N-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine?
The InChIKey is PGQPSMGYLICUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N/c1-4-20-11-13-7-8-17(2,3)10-14(13)12-5-6-15(18)16(19)9-12/h5-6,9,13-14,20H,4,7-8,10-11H2,1-3H3.
What are the key properties of N-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine?
N-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine has a molecular weight of 281.39 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine is sourced from PubChem (CID 81030415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).