1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine

C16H23F2N — CID 81031851

IUPAC1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine
SMILESCCC1CCC(CNC)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H23F2N/c1-3-11-4-5-13(10-19-2)14(8-11)12-6-7-15(17)16(18)9-12/h6-7,9,11,13-14,19H,3-5,8,10H2,1-2H3
InChIKeyXDJTXXLNGNPHAS-UHFFFAOYSA-N
MW267.36 g/mol
LogP4.09
Rot. Bonds4

About 1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine

1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine (PubChem CID 81031851) has the molecular formula C16H23F2N and a molecular weight of 267.36 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine
PubChem CID81031851
Molecular FormulaC16H23F2N
Molecular Weight267.36 g/mol
Exact Mass267.18
IUPAC Name1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine
SMILESCCC1CCC(CNC)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H23F2N/c1-3-11-4-5-13(10-19-2)14(8-11)12-6-7-15(17)16(18)9-12/h6-7,9,11,13-14,19H,3-5,8,10H2,1-2H3
InChIKeyXDJTXXLNGNPHAS-UHFFFAOYSA-N
XLogP4.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine (CID 81031851) is 1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine is CCC1CCC(CNC)C(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine?
The InChIKey is XDJTXXLNGNPHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N/c1-3-11-4-5-13(10-19-2)14(8-11)12-6-7-15(17)16(18)9-12/h6-7,9,11,13-14,19H,3-5,8,10H2,1-2H3.
What are the key properties of 1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine?
1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine has a molecular weight of 267.36 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)-4-ethylcyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 81031851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).