5-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pentanamide

C12H13ClF3NOS — CID 43699502

IUPAC5-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pentanamide
SMILESO=C(CCCCCl)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H13ClF3NOS/c13-8-2-1-3-11(18)17-9-4-6-10(7-5-9)19-12(14,15)16/h4-7H,1-3,8H2,(H,17,18)
InChIKeySTHORMIEOWFBRV-UHFFFAOYSA-N
MW311.76 g/mol
LogP4.65
Rot. Bonds6

About 5-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pentanamide

5-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pentanamide (PubChem CID 43699502) has the molecular formula C12H13ClF3NOS and a molecular weight of 311.76 g/mol. Its IUPAC name is 5-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pentanamide.

Molecular Properties

Compound Name5-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pentanamide
PubChem CID43699502
Molecular FormulaC12H13ClF3NOS
Molecular Weight311.76 g/mol
Exact Mass311.04
IUPAC Name5-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pentanamide
SMILESO=C(CCCCCl)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H13ClF3NOS/c13-8-2-1-3-11(18)17-9-4-6-10(7-5-9)19-12(14,15)16/h4-7H,1-3,8H2,(H,17,18)
InChIKeySTHORMIEOWFBRV-UHFFFAOYSA-N
XLogP4.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 54.65
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

5-chloro-N-[4-(difluoromethylsulfanyl)phenyl]pentanamide
CID 43440240
3-(ethylamino)-N-[4-(trifluoromethylsulfanyl)phenyl]propanamide
CID 62832181
3-chloro-2,2-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]propanamide
CID 63680173
2-methoxy-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60719081
[4-(trifluoromethylsulfanyl)phenyl]carbamic acid
CID 146357026
5-chloro-N-(3,4-difluorophenyl)pentanamide
CID 28971468
2-(propan-2-ylamino)-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60843073
2-(cyclopentylamino)-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60850132
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
5-chloro-N-(4-phenoxyphenyl)pentanamide
CID 28971507
2-(prop-2-ynylamino)-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 79286741
5-chloro-N-(3,5-difluorophenyl)pentanamide
CID 28733613

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pentanamide?
The IUPAC name of 5-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pentanamide (CID 43699502) is 5-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pentanamide.
What is the SMILES notation for 5-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pentanamide?
The canonical SMILES for 5-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pentanamide is O=C(CCCCCl)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 5-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pentanamide?
The InChIKey is STHORMIEOWFBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NOS/c13-8-2-1-3-11(18)17-9-4-6-10(7-5-9)19-12(14,15)16/h4-7H,1-3,8H2,(H,17,18).
What are the key properties of 5-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pentanamide?
5-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pentanamide has a molecular weight of 311.76 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pentanamide is sourced from PubChem (CID 43699502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).