N-[(3-chloro-6-fluoro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide

C9H8ClF4NO2S — CID 66604300

IUPACN-[(3-chloro-6-fluoro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1c(Cl)ccc(F)c1CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8ClF4NO2S/c1-5-6(8(11)3-2-7(5)10)4-15-18(16,17)9(12,13)14/h2-3,15H,4H2,1H3
InChIKeyMFEWCHSMMBUNHR-UHFFFAOYSA-N
MW305.68 g/mol
LogP2.73
Rot. Bonds3

About N-[(3-chloro-6-fluoro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide

N-[(3-chloro-6-fluoro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 66604300) has the molecular formula C9H8ClF4NO2S and a molecular weight of 305.68 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID66604300
Molecular FormulaC9H8ClF4NO2S
Molecular Weight305.68 g/mol
Exact Mass304.99
IUPAC NameN-[(3-chloro-6-fluoro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1c(Cl)ccc(F)c1CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8ClF4NO2S/c1-5-6(8(11)3-2-7(5)10)4-15-18(16,17)9(12,13)14/h2-3,15H,4H2,1H3
InChIKeyMFEWCHSMMBUNHR-UHFFFAOYSA-N
XLogP2.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.68
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 66604298
CID 66604298
CID 66604315
CID 66604315
CID 66604460
CID 66604460
CID 66604505
CID 66604505
CID 66604610
CID 66604610
CID 66604660
CID 66604660
CID 22203416
CID 22203416
CID 165994984
CID 165994984
CID 25058523
CID 25058523
CID 135074569
CID 135074569
CID 135084462
CID 135084462
CID 900647
CID 900647

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-6-fluoro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(3-chloro-6-fluoro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide (CID 66604300) is N-[(3-chloro-6-fluoro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(3-chloro-6-fluoro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(3-chloro-6-fluoro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide is Cc1c(Cl)ccc(F)c1CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[(3-chloro-6-fluoro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is MFEWCHSMMBUNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF4NO2S/c1-5-6(8(11)3-2-7(5)10)4-15-18(16,17)9(12,13)14/h2-3,15H,4H2,1H3.
What are the key properties of N-[(3-chloro-6-fluoro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
N-[(3-chloro-6-fluoro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 305.68 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-6-fluoro-2-methylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 66604300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).