N-[1-(2,6-difluorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine

C17H25F2N — CID 81321511

IUPACN-[1-(2,6-difluorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine
SMILESCC(NC1CCC(C)(C)CC1C)c1c(F)cccc1F
InChIInChI=1S/C17H25F2N/c1-11-10-17(3,4)9-8-15(11)20-12(2)16-13(18)6-5-7-14(16)19/h5-7,11-12,15,20H,8-10H2,1-4H3
InChIKeySLSJFDFOFXYBDC-UHFFFAOYSA-N
MW281.39 g/mol
LogP4.83
Rot. Bonds3

About N-[1-(2,6-difluorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine

N-[1-(2,6-difluorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine (PubChem CID 81321511) has the molecular formula C17H25F2N and a molecular weight of 281.39 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine
PubChem CID81321511
Molecular FormulaC17H25F2N
Molecular Weight281.39 g/mol
Exact Mass281.20
IUPAC NameN-[1-(2,6-difluorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine
SMILESCC(NC1CCC(C)(C)CC1C)c1c(F)cccc1F
InChIInChI=1S/C17H25F2N/c1-11-10-17(3,4)9-8-15(11)20-12(2)16-13(18)6-5-7-14(16)19/h5-7,11-12,15,20H,8-10H2,1-4H3
InChIKeySLSJFDFOFXYBDC-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine?
The IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine (CID 81321511) is N-[1-(2,6-difluorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine?
The canonical SMILES for N-[1-(2,6-difluorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine is CC(NC1CCC(C)(C)CC1C)c1c(F)cccc1F.
What is the InChIKey of N-[1-(2,6-difluorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine?
The InChIKey is SLSJFDFOFXYBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N/c1-11-10-17(3,4)9-8-15(11)20-12(2)16-13(18)6-5-7-14(16)19/h5-7,11-12,15,20H,8-10H2,1-4H3.
What are the key properties of N-[1-(2,6-difluorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine?
N-[1-(2,6-difluorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine has a molecular weight of 281.39 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 81321511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).