N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline

C14H11ClF3NO2S — CID 133282763

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2ccc(F)c(Cl)c2)cc1)C(F)F
InChIInChI=1S/C14H11ClF3NO2S/c15-12-7-9(1-6-13(12)16)8-19-10-2-4-11(5-3-10)22(20,21)14(17)18/h1-7,14,19H,8H2
InChIKeyGKZBGRYKCXBDOG-UHFFFAOYSA-N
MW349.76 g/mol
LogP4.09
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline

N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline (PubChem CID 133282763) has the molecular formula C14H11ClF3NO2S and a molecular weight of 349.76 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
PubChem CID133282763
Molecular FormulaC14H11ClF3NO2S
Molecular Weight349.76 g/mol
Exact Mass349.02
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2ccc(F)c(Cl)c2)cc1)C(F)F
InChIInChI=1S/C14H11ClF3NO2S/c15-12-7-9(1-6-13(12)16)8-19-10-2-4-11(5-3-10)22(20,21)14(17)18/h1-7,14,19H,8H2
InChIKeyGKZBGRYKCXBDOG-UHFFFAOYSA-N
XLogP4.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.76
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline
CID 133282760
N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline
CID 81146194
4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 81143930
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62531732
N-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline
CID 133278049
N-[(3-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 81144106
5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 81143259
3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide
CID 62537254
5-[[4-(difluoromethylsulfonyl)anilino]methyl]-N,N-dimethylpyridin-2-amine
CID 47053671
N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline
CID 107887420
N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline
CID 81432792

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline (CID 133282763) is N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline is O=S(=O)(c1ccc(NCc2ccc(F)c(Cl)c2)cc1)C(F)F.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline?
The InChIKey is GKZBGRYKCXBDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO2S/c15-12-7-9(1-6-13(12)16)8-19-10-2-4-11(5-3-10)22(20,21)14(17)18/h1-7,14,19H,8H2.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline?
N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline has a molecular weight of 349.76 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 133282763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).