N-[(3-chloro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide

C9H9ClF3NO2S — CID 66604660

IUPACN-[(3-chloro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1c(Cl)cccc1CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9ClF3NO2S/c1-6-7(3-2-4-8(6)10)5-14-17(15,16)9(11,12)13/h2-4,14H,5H2,1H3
InChIKeyFKCFIQVPSZGSJA-UHFFFAOYSA-N
MW287.69 g/mol
LogP2.59
Rot. Bonds3

About N-[(3-chloro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide

N-[(3-chloro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 66604660) has the molecular formula C9H9ClF3NO2S and a molecular weight of 287.69 g/mol. Its IUPAC name is N-[(3-chloro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(3-chloro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID66604660
Molecular FormulaC9H9ClF3NO2S
Molecular Weight287.69 g/mol
Exact Mass287.00
IUPAC NameN-[(3-chloro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1c(Cl)cccc1CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9ClF3NO2S/c1-6-7(3-2-4-8(6)10)5-14-17(15,16)9(11,12)13/h2-4,14H,5H2,1H3
InChIKeyFKCFIQVPSZGSJA-UHFFFAOYSA-N
XLogP2.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.69
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(3-chloro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide (CID 66604660) is N-[(3-chloro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(3-chloro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(3-chloro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide is Cc1c(Cl)cccc1CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[(3-chloro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is FKCFIQVPSZGSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO2S/c1-6-7(3-2-4-8(6)10)5-14-17(15,16)9(11,12)13/h2-4,14H,5H2,1H3.
What are the key properties of N-[(3-chloro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
N-[(3-chloro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 287.69 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 66604660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).