3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide

C7H13ClF3NO2S — CID 79585264

IUPAC3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCCC(F)(F)F
InChIInChI=1S/C7H13ClF3NO2S/c1-6(4-8)5-15(13,14)12-3-2-7(9,10)11/h6,12H,2-5H2,1H3
InChIKeyQPABUESCZKOTJW-UHFFFAOYSA-N
MW267.70 g/mol
LogP1.73
Rot. Bonds6

About 3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide

3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide (PubChem CID 79585264) has the molecular formula C7H13ClF3NO2S and a molecular weight of 267.70 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide
PubChem CID79585264
Molecular FormulaC7H13ClF3NO2S
Molecular Weight267.70 g/mol
Exact Mass267.03
IUPAC Name3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCCC(F)(F)F
InChIInChI=1S/C7H13ClF3NO2S/c1-6(4-8)5-15(13,14)12-3-2-7(9,10)11/h6,12H,2-5H2,1H3
InChIKeyQPABUESCZKOTJW-UHFFFAOYSA-N
XLogP1.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.70
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 43654160
N-(3-chloropropyl)-1,1-difluoromethanesulfonamide
CID 43133790
3-chloro-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide
CID 63227869
N-(3-chlorobutyl)-1,1-difluoromethanesulfonamide
CID 65032340
N-(2-chloropropyl)-1,1-difluoromethanesulfonamide
CID 65033622
N-(3-chloro-2-methylpropyl)-1,1-difluoromethanesulfonamide
CID 65036776
N-(4-chloro-2-methylbutyl)-1,1-difluoromethanesulfonamide
CID 66092048
N-(1-chloro-3-methylbutan-2-yl)-1,1-difluoromethanesulfonamide
CID 79267741
3-chloro-2-methyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 79580205
3-chloro-N,2-dimethyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 79585999
N-(1-chlorobutan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058398
N-(3-chloropropyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058512

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide (CID 79585264) is 3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide is CC(CCl)CS(=O)(=O)NCCC(F)(F)F.
What is the InChIKey of 3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide?
The InChIKey is QPABUESCZKOTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClF3NO2S/c1-6(4-8)5-15(13,14)12-3-2-7(9,10)11/h6,12H,2-5H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide?
3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide has a molecular weight of 267.70 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(3,3,3-trifluoropropyl)propane-1-sulfonamide is sourced from PubChem (CID 79585264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).