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

C17H24F3N — CID 107188716

IUPACN-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1F)C1CCCCC1(C)C
InChIInChI=1S/C17H24F3N/c1-4-21-16(12-7-5-6-10-17(12,2)3)11-8-9-13(18)15(20)14(11)19/h8-9,12,16,21H,4-7,10H2,1-3H3
InChIKeySCXPHKCDWVEGOK-UHFFFAOYSA-N
MW299.38 g/mol
LogP4.97
Rot. Bonds4

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

N-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine (PubChem CID 107188716) has the molecular formula C17H24F3N and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
PubChem CID107188716
Molecular FormulaC17H24F3N
Molecular Weight299.38 g/mol
Exact Mass299.19
IUPAC NameN-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1F)C1CCCCC1(C)C
InChIInChI=1S/C17H24F3N/c1-4-21-16(12-7-5-6-10-17(12,2)3)11-8-9-13(18)15(20)14(11)19/h8-9,12,16,21H,4-7,10H2,1-3H3
InChIKeySCXPHKCDWVEGOK-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]ethanamine
CID 107177374
N-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine
CID 107476517
N-[(2,5-dichlorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine
CID 107177444
N-[(2,2-dimethylcyclohexyl)-(4-fluoro-3,5-dimethylphenyl)methyl]ethanamine
CID 107177896
N-[(2,2-dimethylcyclopentyl)-(3-fluoro-4-pyridinyl)methyl]ethanamine
CID 107190887
N-[(2,5-dichlorophenyl)-(2,2-dimethylcyclopentyl)methyl]ethanamine
CID 107177443
2-(2,5-difluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-ethylethanamine
CID 107187957
N-[(4-methylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 63415395
N-[(2,2-dimethylcyclohexyl)-(4-propylphenyl)methyl]ethanamine
CID 107177413
N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 80622741
N-[(2,2-dimethylcyclohexyl)-(3,5-dimethylphenyl)methyl]ethanamine
CID 107187850
N-[(2,2-dimethylcyclohexyl)-(4-methoxyphenyl)methyl]ethanamine
CID 107177352

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine (CID 107188716) is N-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine is CCNC(c1ccc(F)c(F)c1F)C1CCCCC1(C)C.
What is the InChIKey of N-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The InChIKey is SCXPHKCDWVEGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N/c1-4-21-16(12-7-5-6-10-17(12,2)3)11-8-9-13(18)15(20)14(11)19/h8-9,12,16,21H,4-7,10H2,1-3H3.
What are the key properties of N-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
N-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine has a molecular weight of 299.38 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 107188716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).