2-bromo-N-(4,4-difluorocyclohexyl)-4-methylsulfonylaniline

C13H16BrF2NO2S — CID 139341796

IUPAC2-bromo-N-(4,4-difluorocyclohexyl)-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NC2CCC(F)(F)CC2)c(Br)c1
InChIInChI=1S/C13H16BrF2NO2S/c1-20(18,19)10-2-3-12(11(14)8-10)17-9-4-6-13(15,16)7-5-9/h2-3,8-9,17H,4-7H2,1H3
InChIKeyDNLRLGIRHLLYFI-UHFFFAOYSA-N
MW368.24 g/mol
LogP3.84
Rot. Bonds3

About 2-bromo-N-(4,4-difluorocyclohexyl)-4-methylsulfonylaniline

2-bromo-N-(4,4-difluorocyclohexyl)-4-methylsulfonylaniline (PubChem CID 139341796) has the molecular formula C13H16BrF2NO2S and a molecular weight of 368.24 g/mol. Its IUPAC name is 2-bromo-N-(4,4-difluorocyclohexyl)-4-methylsulfonylaniline.

Molecular Properties

Compound Name2-bromo-N-(4,4-difluorocyclohexyl)-4-methylsulfonylaniline
PubChem CID139341796
Molecular FormulaC13H16BrF2NO2S
Molecular Weight368.24 g/mol
Exact Mass367.01
IUPAC Name2-bromo-N-(4,4-difluorocyclohexyl)-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NC2CCC(F)(F)CC2)c(Br)c1
InChIInChI=1S/C13H16BrF2NO2S/c1-20(18,19)10-2-3-12(11(14)8-10)17-9-4-6-13(15,16)7-5-9/h2-3,8-9,17H,4-7H2,1H3
InChIKeyDNLRLGIRHLLYFI-UHFFFAOYSA-N
XLogP3.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4,4-difluorocyclohexyl)-4-methylsulfonylaniline?
The IUPAC name of 2-bromo-N-(4,4-difluorocyclohexyl)-4-methylsulfonylaniline (CID 139341796) is 2-bromo-N-(4,4-difluorocyclohexyl)-4-methylsulfonylaniline.
What is the SMILES notation for 2-bromo-N-(4,4-difluorocyclohexyl)-4-methylsulfonylaniline?
The canonical SMILES for 2-bromo-N-(4,4-difluorocyclohexyl)-4-methylsulfonylaniline is CS(=O)(=O)c1ccc(NC2CCC(F)(F)CC2)c(Br)c1.
What is the InChIKey of 2-bromo-N-(4,4-difluorocyclohexyl)-4-methylsulfonylaniline?
The InChIKey is DNLRLGIRHLLYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO2S/c1-20(18,19)10-2-3-12(11(14)8-10)17-9-4-6-13(15,16)7-5-9/h2-3,8-9,17H,4-7H2,1H3.
What are the key properties of 2-bromo-N-(4,4-difluorocyclohexyl)-4-methylsulfonylaniline?
2-bromo-N-(4,4-difluorocyclohexyl)-4-methylsulfonylaniline has a molecular weight of 368.24 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4,4-difluorocyclohexyl)-4-methylsulfonylaniline is sourced from PubChem (CID 139341796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).