N-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline

C13H16ClF2NO2S — CID 65027258

IUPACN-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NC2CCC(Cl)CC2)cc1)C(F)F
InChIInChI=1S/C13H16ClF2NO2S/c14-9-1-3-10(4-2-9)17-11-5-7-12(8-6-11)20(18,19)13(15)16/h5-10,13,17H,1-4H2
InChIKeyCMKCKARAKHJPKF-UHFFFAOYSA-N
MW323.79 g/mol
LogP3.64
Rot. Bonds4

About N-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline

N-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline (PubChem CID 65027258) has the molecular formula C13H16ClF2NO2S and a molecular weight of 323.79 g/mol. Its IUPAC name is N-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline
PubChem CID65027258
Molecular FormulaC13H16ClF2NO2S
Molecular Weight323.79 g/mol
Exact Mass323.06
IUPAC NameN-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NC2CCC(Cl)CC2)cc1)C(F)F
InChIInChI=1S/C13H16ClF2NO2S/c14-9-1-3-10(4-2-9)17-11-5-7-12(8-6-11)20(18,19)13(15)16/h5-10,13,17H,1-4H2
InChIKeyCMKCKARAKHJPKF-UHFFFAOYSA-N
XLogP3.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethylsulfonyl)-N-(4-methylcyclohexyl)aniline
CID 43455320
N-(4-chlorocyclohexyl)-4-methylsulfonylaniline
CID 65027643
1-cyclopropyl-N-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-amine
CID 47046027
1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one
CID 133305587
N-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 104577336
1-cyclohexyl-N-[4-(difluoromethylsulfonyl)phenyl]piperidin-3-amine
CID 133296240
N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43455310
N-[4-(difluoromethylsulfonyl)phenyl]oxane-4-carboxamide
CID 31972791
N-[4-(difluoromethylsulfonyl)phenyl]-2-pentan-3-yloxan-4-amine
CID 133441630
N-(4-chlorocyclohexyl)pyridin-4-amine
CID 65027641
1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074333
4-(difluoromethylsulfonyl)-N-propan-2-ylaniline
CID 43455286

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline (CID 65027258) is N-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline is O=S(=O)(c1ccc(NC2CCC(Cl)CC2)cc1)C(F)F.
What is the InChIKey of N-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline?
The InChIKey is CMKCKARAKHJPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO2S/c14-9-1-3-10(4-2-9)17-11-5-7-12(8-6-11)20(18,19)13(15)16/h5-10,13,17H,1-4H2.
What are the key properties of N-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline?
N-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline has a molecular weight of 323.79 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorocyclohexyl)-4-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 65027258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).