N-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide

C8H6ClF4NO2S — CID 66604315

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCc1cc(Cl)ccc1F)C(F)(F)F
InChIInChI=1S/C8H6ClF4NO2S/c9-6-1-2-7(10)5(3-6)4-14-17(15,16)8(11,12)13/h1-3,14H,4H2
InChIKeyPOYISPOOZWVLPZ-UHFFFAOYSA-N
MW291.65 g/mol
LogP2.42
Rot. Bonds3

About N-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide

N-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 66604315) has the molecular formula C8H6ClF4NO2S and a molecular weight of 291.65 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID66604315
Molecular FormulaC8H6ClF4NO2S
Molecular Weight291.65 g/mol
Exact Mass290.97
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCc1cc(Cl)ccc1F)C(F)(F)F
InChIInChI=1S/C8H6ClF4NO2S/c9-6-1-2-7(10)5(3-6)4-14-17(15,16)8(11,12)13/h1-3,14H,4H2
InChIKeyPOYISPOOZWVLPZ-UHFFFAOYSA-N
XLogP2.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.65
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide (CID 66604315) is N-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NCc1cc(Cl)ccc1F)C(F)(F)F.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is POYISPOOZWVLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF4NO2S/c9-6-1-2-7(10)5(3-6)4-14-17(15,16)8(11,12)13/h1-3,14H,4H2.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
N-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 291.65 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 66604315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).