1-[4-ethyl-2-(2,3,4-trifluorophenyl)cyclohexyl]-N-methylmethanamine

C16H22F3N — CID 81031996

IUPAC1-[4-ethyl-2-(2,3,4-trifluorophenyl)cyclohexyl]-N-methylmethanamine
SMILESCCC1CCC(CNC)C(c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C16H22F3N/c1-3-10-4-5-11(9-20-2)13(8-10)12-6-7-14(17)16(19)15(12)18/h6-7,10-11,13,20H,3-5,8-9H2,1-2H3
InChIKeyVYGBASQYMTYTJX-UHFFFAOYSA-N
MW285.35 g/mol
LogP4.23
Rot. Bonds4

About 1-[4-ethyl-2-(2,3,4-trifluorophenyl)cyclohexyl]-N-methylmethanamine

1-[4-ethyl-2-(2,3,4-trifluorophenyl)cyclohexyl]-N-methylmethanamine (PubChem CID 81031996) has the molecular formula C16H22F3N and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-[4-ethyl-2-(2,3,4-trifluorophenyl)cyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-ethyl-2-(2,3,4-trifluorophenyl)cyclohexyl]-N-methylmethanamine
PubChem CID81031996
Molecular FormulaC16H22F3N
Molecular Weight285.35 g/mol
Exact Mass285.17
IUPAC Name1-[4-ethyl-2-(2,3,4-trifluorophenyl)cyclohexyl]-N-methylmethanamine
SMILESCCC1CCC(CNC)C(c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C16H22F3N/c1-3-10-4-5-11(9-20-2)13(8-10)12-6-7-14(17)16(19)15(12)18/h6-7,10-11,13,20H,3-5,8-9H2,1-2H3
InChIKeyVYGBASQYMTYTJX-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.23
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-methyl-1-[2-(2,3,4-trifluorophenyl)cyclobutyl]methanamine
CID 81016865
1-[2-(4-bromo-3-chloro-2-fluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine
CID 106763857
N-methyl-1-[2-(2,3,4-trifluorophenyl)cyclopentyl]methanamine
CID 81034120
1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine
CID 81031851
1-[2-(2-fluorophenyl)-4-propylcyclohexyl]-N-methylmethanamine
CID 81029449
1-[4-ethyl-2-(furan-2-yl)cyclohexyl]-N-methylmethanamine
CID 81031398
2-methyl-N-[[2-(2,3,4-trifluorophenyl)cyclobutyl]methyl]propan-2-amine
CID 81017464
1-[4-ethyl-2-(5-methylthiophen-2-yl)cyclohexyl]-N-methylmethanamine
CID 81032227
1-[2-(3-fluoro-4-pyridinyl)-4-propylcyclohexyl]-N-methylmethanamine
CID 104739476
1-[2-(3,4-difluorophenyl)-4-propylcyclohexyl]-N-methylmethanamine
CID 81029742
1-[2-(4-ethoxyphenyl)-4-ethylcyclohexyl]-N-methylmethanamine
CID 81031773
1-[2-(3-chloro-2-fluorophenyl)cyclopropyl]-N-methylmethanamine
CID 114488832

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-2-(2,3,4-trifluorophenyl)cyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[4-ethyl-2-(2,3,4-trifluorophenyl)cyclohexyl]-N-methylmethanamine (CID 81031996) is 1-[4-ethyl-2-(2,3,4-trifluorophenyl)cyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-ethyl-2-(2,3,4-trifluorophenyl)cyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-ethyl-2-(2,3,4-trifluorophenyl)cyclohexyl]-N-methylmethanamine is CCC1CCC(CNC)C(c2ccc(F)c(F)c2F)C1.
What is the InChIKey of 1-[4-ethyl-2-(2,3,4-trifluorophenyl)cyclohexyl]-N-methylmethanamine?
The InChIKey is VYGBASQYMTYTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N/c1-3-10-4-5-11(9-20-2)13(8-10)12-6-7-14(17)16(19)15(12)18/h6-7,10-11,13,20H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[4-ethyl-2-(2,3,4-trifluorophenyl)cyclohexyl]-N-methylmethanamine?
1-[4-ethyl-2-(2,3,4-trifluorophenyl)cyclohexyl]-N-methylmethanamine has a molecular weight of 285.35 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-2-(2,3,4-trifluorophenyl)cyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 81031996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).