4-(difluoromethylsulfonyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]aniline

C16H14F5NO3S — CID 133275361

IUPAC4-(difluoromethylsulfonyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCOc1ccc(CNc2ccc(S(=O)(=O)C(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H14F5NO3S/c1-25-12-5-2-10(14(8-12)16(19,20)21)9-22-11-3-6-13(7-4-11)26(23,24)15(17)18/h2-8,15,22H,9H2,1H3
InChIKeyKNMFNCWYASZGKP-UHFFFAOYSA-N
MW395.35 g/mol
LogP4.32
Rot. Bonds6

About 4-(difluoromethylsulfonyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]aniline

4-(difluoromethylsulfonyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 133275361) has the molecular formula C16H14F5NO3S and a molecular weight of 395.35 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID133275361
Molecular FormulaC16H14F5NO3S
Molecular Weight395.35 g/mol
Exact Mass395.06
IUPAC Name4-(difluoromethylsulfonyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCOc1ccc(CNc2ccc(S(=O)(=O)C(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H14F5NO3S/c1-25-12-5-2-10(14(8-12)16(19,20)21)9-22-11-3-6-13(7-4-11)26(23,24)15(17)18/h2-8,15,22H,9H2,1H3
InChIKeyKNMFNCWYASZGKP-UHFFFAOYSA-N
XLogP4.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133275348
4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
CID 104576936
N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 43683883
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
(2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 119313991
[4-methoxy-2-(trifluoromethyl)phenyl]methanethiol
CID 162580315
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 146089817
N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 43683904
N-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline
CID 133430319
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
N-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline
CID 133278049

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]aniline (CID 133275361) is 4-(difluoromethylsulfonyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]aniline is COc1ccc(CNc2ccc(S(=O)(=O)C(F)F)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is KNMFNCWYASZGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5NO3S/c1-25-12-5-2-10(14(8-12)16(19,20)21)9-22-11-3-6-13(7-4-11)26(23,24)15(17)18/h2-8,15,22H,9H2,1H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]aniline?
4-(difluoromethylsulfonyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 395.35 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 133275361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).