4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide

C12H13ClF3NO2S — CID 81341007

IUPAC4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)NOCC(F)(F)F
InChIInChI=1S/C12H13ClF3NO2S/c13-9-3-5-10(6-4-9)20-7-1-2-11(18)17-19-8-12(14,15)16/h3-6H,1-2,7-8H2,(H,17,18)
InChIKeyHPXKFTOKTZQDMJ-UHFFFAOYSA-N
MW327.76 g/mol
LogP3.82
Rot. Bonds7

About 4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide

4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide (PubChem CID 81341007) has the molecular formula C12H13ClF3NO2S and a molecular weight of 327.76 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide
PubChem CID81341007
Molecular FormulaC12H13ClF3NO2S
Molecular Weight327.76 g/mol
Exact Mass327.03
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)NOCC(F)(F)F
InChIInChI=1S/C12H13ClF3NO2S/c13-9-3-5-10(6-4-9)20-7-1-2-11(18)17-19-8-12(14,15)16/h3-6H,1-2,7-8H2,(H,17,18)
InChIKeyHPXKFTOKTZQDMJ-UHFFFAOYSA-N
XLogP3.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide
CID 81343596
4-(4-chlorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]butanamide
CID 82726194
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate
CID 60811652
4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
CID 107846245
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
4-(4-chlorophenyl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100571985
2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide
CID 81341154
3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid
CID 43240680
4-(4-chlorophenyl)sulfanyl-N-(2,5-difluorophenyl)butanamide
CID 134059340
4-(4-chlorophenyl)sulfanylbutanoate
CID 2307143
N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086497
4-(4-chlorophenyl)sulfanyl-N-(2,4-difluorophenyl)butanamide
CID 2088465

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide (CID 81341007) is 4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide is O=C(CCCSc1ccc(Cl)cc1)NOCC(F)(F)F.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide?
The InChIKey is HPXKFTOKTZQDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2S/c13-9-3-5-10(6-4-9)20-7-1-2-11(18)17-19-8-12(14,15)16/h3-6H,1-2,7-8H2,(H,17,18).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide?
4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide has a molecular weight of 327.76 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide is sourced from PubChem (CID 81341007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).