N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide

C14H17F4NOS — CID 115697220

IUPACN-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCCSCCC(C)NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C14H17F4NOS/c1-3-21-7-6-9(2)19-13(20)11-8-10(14(16,17)18)4-5-12(11)15/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,20)
InChIKeySODRYVWUGWHWPT-UHFFFAOYSA-N
MW323.36 g/mol
LogP4.11
Rot. Bonds6

About N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide

N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 115697220) has the molecular formula C14H17F4NOS and a molecular weight of 323.36 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID115697220
Molecular FormulaC14H17F4NOS
Molecular Weight323.36 g/mol
Exact Mass323.10
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCCSCCC(C)NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C14H17F4NOS/c1-3-21-7-6-9(2)19-13(20)11-8-10(14(16,17)18)4-5-12(11)15/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,20)
InChIKeySODRYVWUGWHWPT-UHFFFAOYSA-N
XLogP4.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-nitrobenzamide
CID 115666714
2-fluoro-N-(3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 18712129
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide
CID 107036007
2-fluoro-N-(1-hydroxypentan-3-yl)-5-(trifluoromethyl)benzamide
CID 115767171
2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 115900410
N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-2-hydroxybenzamide
CID 115681959
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-methylbenzamide
CID 113245327
2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 107859943
(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-methylpentanoic acid
CID 119363874
N-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide
CID 113245328
(2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107821699
N-(4-ethylsulfanylbutan-2-yl)-2-hydroxy-4-methylbenzamide
CID 115665154

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide (CID 115697220) is N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide is CCSCCC(C)NC(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is SODRYVWUGWHWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NOS/c1-3-21-7-6-9(2)19-13(20)11-8-10(14(16,17)18)4-5-12(11)15/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,20).
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide?
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 323.36 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 115697220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).