1-chloro-N-(3,3,3-trifluoropropyl)methanesulfonamide

C4H7ClF3NO2S — CID 63664376

IUPAC1-chloro-N-(3,3,3-trifluoropropyl)methanesulfonamide
SMILESO=S(=O)(CCl)NCCC(F)(F)F
InChIInChI=1S/C4H7ClF3NO2S/c5-3-12(10,11)9-2-1-4(6,7)8/h9H,1-3H2
InChIKeyASOISFBXPYCVSK-UHFFFAOYSA-N
MW225.62 g/mol
LogP1.05
Rot. Bonds4

About 1-chloro-N-(3,3,3-trifluoropropyl)methanesulfonamide

1-chloro-N-(3,3,3-trifluoropropyl)methanesulfonamide (PubChem CID 63664376) has the molecular formula C4H7ClF3NO2S and a molecular weight of 225.62 g/mol. Its IUPAC name is 1-chloro-N-(3,3,3-trifluoropropyl)methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-(3,3,3-trifluoropropyl)methanesulfonamide
PubChem CID63664376
Molecular FormulaC4H7ClF3NO2S
Molecular Weight225.62 g/mol
Exact Mass224.98
IUPAC Name1-chloro-N-(3,3,3-trifluoropropyl)methanesulfonamide
SMILESO=S(=O)(CCl)NCCC(F)(F)F
InChIInChI=1S/C4H7ClF3NO2S/c5-3-12(10,11)9-2-1-4(6,7)8/h9H,1-3H2
InChIKeyASOISFBXPYCVSK-UHFFFAOYSA-N
XLogP1.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.62
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloro-N-(3,3,3-trifluoropropyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(3,3,3-trifluoropropyl)methanesulfonamide?
The IUPAC name of 1-chloro-N-(3,3,3-trifluoropropyl)methanesulfonamide (CID 63664376) is 1-chloro-N-(3,3,3-trifluoropropyl)methanesulfonamide.
What is the SMILES notation for 1-chloro-N-(3,3,3-trifluoropropyl)methanesulfonamide?
The canonical SMILES for 1-chloro-N-(3,3,3-trifluoropropyl)methanesulfonamide is O=S(=O)(CCl)NCCC(F)(F)F.
What is the InChIKey of 1-chloro-N-(3,3,3-trifluoropropyl)methanesulfonamide?
The InChIKey is ASOISFBXPYCVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClF3NO2S/c5-3-12(10,11)9-2-1-4(6,7)8/h9H,1-3H2.
What are the key properties of 1-chloro-N-(3,3,3-trifluoropropyl)methanesulfonamide?
1-chloro-N-(3,3,3-trifluoropropyl)methanesulfonamide has a molecular weight of 225.62 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(3,3,3-trifluoropropyl)methanesulfonamide is sourced from PubChem (CID 63664376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).