N-[(2,2-difluorocyclohexyl)methyl]-4-(2-methylsulfonylethyl)aniline

C16H23F2NO2S — CID 167858346

IUPACN-[(2,2-difluorocyclohexyl)methyl]-4-(2-methylsulfonylethyl)aniline
SMILESCS(=O)(=O)CCc1ccc(NCC2CCCCC2(F)F)cc1
InChIInChI=1S/C16H23F2NO2S/c1-22(20,21)11-9-13-5-7-15(8-6-13)19-12-14-4-2-3-10-16(14,17)18/h5-8,14,19H,2-4,9-12H2,1H3
InChIKeySCEQOMYQZWEFCX-UHFFFAOYSA-N
MW331.43 g/mol
LogP3.51
Rot. Bonds6

About N-[(2,2-difluorocyclohexyl)methyl]-4-(2-methylsulfonylethyl)aniline

N-[(2,2-difluorocyclohexyl)methyl]-4-(2-methylsulfonylethyl)aniline (PubChem CID 167858346) has the molecular formula C16H23F2NO2S and a molecular weight of 331.43 g/mol. Its IUPAC name is N-[(2,2-difluorocyclohexyl)methyl]-4-(2-methylsulfonylethyl)aniline.

Molecular Properties

Compound NameN-[(2,2-difluorocyclohexyl)methyl]-4-(2-methylsulfonylethyl)aniline
PubChem CID167858346
Molecular FormulaC16H23F2NO2S
Molecular Weight331.43 g/mol
Exact Mass331.14
IUPAC NameN-[(2,2-difluorocyclohexyl)methyl]-4-(2-methylsulfonylethyl)aniline
SMILESCS(=O)(=O)CCc1ccc(NCC2CCCCC2(F)F)cc1
InChIInChI=1S/C16H23F2NO2S/c1-22(20,21)11-9-13-5-7-15(8-6-13)19-12-14-4-2-3-10-16(14,17)18/h5-8,14,19H,2-4,9-12H2,1H3
InChIKeySCEQOMYQZWEFCX-UHFFFAOYSA-N
XLogP3.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117114132
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid
CID 134543454
6-fluoro-N-[4-(2-methylsulfonylethyl)phenyl]-2,3-dihydro-1H-inden-1-amine
CID 86783194
N-[(2,2-difluorocyclohexyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 146130247
N-[(2,2-difluorocyclopentyl)methyl]-1,3-thiazol-2-amine
CID 131091806
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline
CID 79613286
3-amino-N-[4-(2-methylsulfonylethyl)phenyl]butanamide
CID 120873362
6-chloro-2-cyclopropyl-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-4-amine
CID 133421758
4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79619930
2-[4-(2-methylsulfonylethyl)phenyl]propan-2-ol
CID 117113885
N-cyclopropyl-4-(2-methylsulfonylethylamino)benzenesulfonamide
CID 60919052
4-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 23104459

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-difluorocyclohexyl)methyl]-4-(2-methylsulfonylethyl)aniline?
The IUPAC name of N-[(2,2-difluorocyclohexyl)methyl]-4-(2-methylsulfonylethyl)aniline (CID 167858346) is N-[(2,2-difluorocyclohexyl)methyl]-4-(2-methylsulfonylethyl)aniline.
What is the SMILES notation for N-[(2,2-difluorocyclohexyl)methyl]-4-(2-methylsulfonylethyl)aniline?
The canonical SMILES for N-[(2,2-difluorocyclohexyl)methyl]-4-(2-methylsulfonylethyl)aniline is CS(=O)(=O)CCc1ccc(NCC2CCCCC2(F)F)cc1.
What is the InChIKey of N-[(2,2-difluorocyclohexyl)methyl]-4-(2-methylsulfonylethyl)aniline?
The InChIKey is SCEQOMYQZWEFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2S/c1-22(20,21)11-9-13-5-7-15(8-6-13)19-12-14-4-2-3-10-16(14,17)18/h5-8,14,19H,2-4,9-12H2,1H3.
What are the key properties of N-[(2,2-difluorocyclohexyl)methyl]-4-(2-methylsulfonylethyl)aniline?
N-[(2,2-difluorocyclohexyl)methyl]-4-(2-methylsulfonylethyl)aniline has a molecular weight of 331.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-difluorocyclohexyl)methyl]-4-(2-methylsulfonylethyl)aniline is sourced from PubChem (CID 167858346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).