2-(2,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine

C15H21F2NO2S — CID 64644858

IUPAC2-(2,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine
SMILESCNC1CCC(C)(C)CC1S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C15H21F2NO2S/c1-15(2)7-6-12(18-3)14(9-15)21(19,20)13-5-4-10(16)8-11(13)17/h4-5,8,12,14,18H,6-7,9H2,1-3H3
InChIKeyLFTUFOGHZJFPEA-UHFFFAOYSA-N
MW317.40 g/mol
LogP2.91
Rot. Bonds3

About 2-(2,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine

2-(2,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine (PubChem CID 64644858) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine
PubChem CID64644858
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Name2-(2,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine
SMILESCNC1CCC(C)(C)CC1S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C15H21F2NO2S/c1-15(2)7-6-12(18-3)14(9-15)21(19,20)13-5-4-10(16)8-11(13)17/h4-5,8,12,14,18H,6-7,9H2,1-3H3
InChIKeyLFTUFOGHZJFPEA-UHFFFAOYSA-N
XLogP2.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine?
The IUPAC name of 2-(2,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine (CID 64644858) is 2-(2,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine is CNC1CCC(C)(C)CC1S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine?
The InChIKey is LFTUFOGHZJFPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-15(2)7-6-12(18-3)14(9-15)21(19,20)13-5-4-10(16)8-11(13)17/h4-5,8,12,14,18H,6-7,9H2,1-3H3.
What are the key properties of 2-(2,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine?
2-(2,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine has a molecular weight of 317.40 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 64644858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).