N-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline

C14H11ClF3NO2S — CID 133282760

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCc1ccc(F)c(Cl)c1)C(F)F
InChIInChI=1S/C14H11ClF3NO2S/c15-10-7-9(5-6-11(10)16)8-19-12-3-1-2-4-13(12)22(20,21)14(17)18/h1-7,14,19H,8H2
InChIKeyNGRNBEDWLHIULT-UHFFFAOYSA-N
MW349.76 g/mol
LogP4.09
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline

N-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline (PubChem CID 133282760) has the molecular formula C14H11ClF3NO2S and a molecular weight of 349.76 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline
PubChem CID133282760
Molecular FormulaC14H11ClF3NO2S
Molecular Weight349.76 g/mol
Exact Mass349.02
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCc1ccc(F)c(Cl)c1)C(F)F
InChIInChI=1S/C14H11ClF3NO2S/c15-10-7-9(5-6-11(10)16)8-19-12-3-1-2-4-13(12)22(20,21)14(17)18/h1-7,14,19H,8H2
InChIKeyNGRNBEDWLHIULT-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]-4-(difluoromethylsulfonyl)aniline
CID 133282763
N-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethoxy)aniline
CID 81143549
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline
CID 167747345
N-[(3-chloro-4-fluorophenyl)methyl]naphthalen-1-amine
CID 81144303
2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 103041354
N-[[3-(difluoromethoxy)phenyl]methyl]-2-(difluoromethylsulfonyl)aniline
CID 133300175
N-[(3-chloro-4-fluorophenyl)methyl]-2-fluorobenzenesulfonamide
CID 62537779
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline
CID 78882962
N-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline
CID 78901267
N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 3752569
N-[3-[[2-(difluoromethylsulfonyl)anilino]methyl]phenyl]-3-fluorobenzamide
CID 133297960
2-chloro-6-[(3-chloro-4-fluorophenyl)methylamino]benzonitrile
CID 62539428

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline (CID 133282760) is N-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline is O=S(=O)(c1ccccc1NCc1ccc(F)c(Cl)c1)C(F)F.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline?
The InChIKey is NGRNBEDWLHIULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO2S/c15-10-7-9(5-6-11(10)16)8-19-12-3-1-2-4-13(12)22(20,21)14(17)18/h1-7,14,19H,8H2.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline?
N-[(3-chloro-4-fluorophenyl)methyl]-2-(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]-2-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 133282760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).