N-[(3-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide

C8H7ClF3NO2S — CID 66604610

IUPACN-[(3-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C8H7ClF3NO2S/c9-7-3-1-2-6(4-7)5-13-16(14,15)8(10,11)12/h1-4,13H,5H2
InChIKeyGCGJMKWQCYZMBE-UHFFFAOYSA-N
MW273.66 g/mol
LogP2.28
Rot. Bonds3

About N-[(3-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide

N-[(3-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 66604610) has the molecular formula C8H7ClF3NO2S and a molecular weight of 273.66 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID66604610
Molecular FormulaC8H7ClF3NO2S
Molecular Weight273.66 g/mol
Exact Mass272.98
IUPAC NameN-[(3-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C8H7ClF3NO2S/c9-7-3-1-2-6(4-7)5-13-16(14,15)8(10,11)12/h1-4,13H,5H2
InChIKeyGCGJMKWQCYZMBE-UHFFFAOYSA-N
XLogP2.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.66
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide (CID 66604610) is N-[(3-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NCc1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is GCGJMKWQCYZMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO2S/c9-7-3-1-2-6(4-7)5-13-16(14,15)8(10,11)12/h1-4,13H,5H2.
What are the key properties of N-[(3-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
N-[(3-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 273.66 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 66604610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).