1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide

C13H19ClF3NO2S — CID 174529281

IUPAC1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide
SMILESCCCCCCl.NS(=O)(=O)C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H8F3NO2S.C5H11Cl/c9-8(10,11)7(15(12,13)14)6-4-2-1-3-5-6;1-2-3-4-5-6/h1-5,7H,(H2,12,13,14);2-5H2,1H3
InChIKeyIEAOVXHEEJBEHP-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.99
Rot. Bonds5

About 1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide

1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide (PubChem CID 174529281) has the molecular formula C13H19ClF3NO2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide.

Molecular Properties

Compound Name1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide
PubChem CID174529281
Molecular FormulaC13H19ClF3NO2S
Molecular Weight345.81 g/mol
Exact Mass345.08
IUPAC Name1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide
SMILESCCCCCCl.NS(=O)(=O)C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H8F3NO2S.C5H11Cl/c9-8(10,11)7(15(12,13)14)6-4-2-1-3-5-6;1-2-3-4-5-6/h1-5,7H,(H2,12,13,14);2-5H2,1H3
InChIKeyIEAOVXHEEJBEHP-UHFFFAOYSA-N
XLogP3.99
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloropentane;phenylmethanediamine
CID 174896125
1-chloropentane;1-(trifluoromethoxy)propylbenzene
CID 174717014
2,2,2-trifluoro-1-phenylethanesulfonyl chloride
CID 75480361
[2,2,2-trifluoro-1-(2,2,2-trifluoro-1-phenylethyl)sulfonylethyl]benzene
CID 87624100
(1-butan-2-ylsulfonyl-2,2,2-trifluoroethyl)benzene
CID 155261822
1-chloropentane;sulfane;trifluoromethoxybenzene
CID 174892257
1-chloropentane;N-[2-(trifluoromethyl)phenyl]methanesulfonamide
CID 174529363
1-chloropentane;trifluoromethylsulfanylmethylbenzene
CID 175332086
1,1,1-trifluoro-4-phenylpentane-2-sulfonamide
CID 114827711
bromobenzene;1-chloropentane
CID 174314793
chloromethane;1-phenyltridecan-1-amine
CID 175245788
butane;1-chlorohexadecane;phenylmethanamine
CID 70547274

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide?
The IUPAC name of 1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide (CID 174529281) is 1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide.
What is the SMILES notation for 1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide?
The canonical SMILES for 1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide is CCCCCCl.NS(=O)(=O)C(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide?
The InChIKey is IEAOVXHEEJBEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2S.C5H11Cl/c9-8(10,11)7(15(12,13)14)6-4-2-1-3-5-6;1-2-3-4-5-6/h1-5,7H,(H2,12,13,14);2-5H2,1H3.
What are the key properties of 1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide?
1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide has a molecular weight of 345.81 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide is sourced from PubChem (CID 174529281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).