1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpropan-2-imine

C10H9ClF3NO2S — CID 54115419

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpropan-2-imine
SMILES[H]/N=C(\C)CS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NO2S/c1-6(15)5-18(16,17)7-2-3-9(11)8(4-7)10(12,13)14/h2-4,15H,5H2,1H3/b15-6+
InChIKeyNJZRDDUISFIXPN-GIDUJCDVSA-N
MW299.70 g/mol
LogP3.17
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpropan-2-imine

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpropan-2-imine (PubChem CID 54115419) has the molecular formula C10H9ClF3NO2S and a molecular weight of 299.70 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpropan-2-imine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpropan-2-imine
PubChem CID54115419
Molecular FormulaC10H9ClF3NO2S
Molecular Weight299.70 g/mol
Exact Mass299.00
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpropan-2-imine
SMILES[H]/N=C(\C)CS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NO2S/c1-6(15)5-18(16,17)7-2-3-9(11)8(4-7)10(12,13)14/h2-4,15H,5H2,1H3/b15-6+
InChIKeyNJZRDDUISFIXPN-GIDUJCDVSA-N
XLogP3.17
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.70
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 65113160
2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate
CID 134017333
4-chloro-N,N-dipropyl-3-(trifluoromethyl)benzenesulfonamide
CID 134017324
4-chloro-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 2443168
N-(2-aminoethyl)-4-chloro-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 62687721
4-acetyl-N-[4-chloro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3712416
methyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate
CID 8501015
anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid
CID 175116393
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 3270164
N-(2-aminopropyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 63733158
4-chloro-N-pyrimidin-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 75505555
[4-[[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]methyl-dimethylazanium
CID 9191347

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpropan-2-imine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpropan-2-imine (CID 54115419) is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpropan-2-imine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpropan-2-imine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpropan-2-imine is [H]/N=C(\C)CS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpropan-2-imine?
The InChIKey is NJZRDDUISFIXPN-GIDUJCDVSA-N. The full InChI is InChI=1S/C10H9ClF3NO2S/c1-6(15)5-18(16,17)7-2-3-9(11)8(4-7)10(12,13)14/h2-4,15H,5H2,1H3/b15-6+.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpropan-2-imine?
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpropan-2-imine has a molecular weight of 299.70 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpropan-2-imine is sourced from PubChem (CID 54115419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).