N-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide

C13H16F3NOS — CID 113245328

IUPACN-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide
SMILESCCSCCC(C)NC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H16F3NOS/c1-3-19-5-4-8(2)17-13(18)9-6-10(14)12(16)11(15)7-9/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyQMACPBPJRILYPC-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.37
Rot. Bonds6

About N-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide

N-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide (PubChem CID 113245328) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide
PubChem CID113245328
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide
SMILESCCSCCC(C)NC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H16F3NOS/c1-3-19-5-4-8(2)17-13(18)9-6-10(14)12(16)11(15)7-9/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyQMACPBPJRILYPC-UHFFFAOYSA-N
XLogP3.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-methylbenzamide
CID 113245327
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-sulfanylbenzamide
CID 107036007
3,4,5-trifluoro-N-pent-4-en-2-ylbenzamide
CID 115631311
N-(4-bromopentan-2-yl)-3,4,5-trifluorobenzamide
CID 113376787
3,4,5-trifluoro-N-propan-2-ylbenzamide
CID 63187718
N-(4-ethylsulfanylbutan-2-yl)-5-iodothiophene-3-carboxamide
CID 115662170
N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-2-hydroxybenzamide
CID 115681959
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 115697220
N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 103740722
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-nitrobenzamide
CID 115666714
4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid
CID 115730415
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate
CID 63186715

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide (CID 113245328) is N-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide is CCSCCC(C)NC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide?
The InChIKey is QMACPBPJRILYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-3-19-5-4-8(2)17-13(18)9-6-10(14)12(16)11(15)7-9/h6-8H,3-5H2,1-2H3,(H,17,18).
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide?
N-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide has a molecular weight of 291.34 g/mol, XLogP of 3.37, 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)-3,4,5-trifluorobenzamide is sourced from PubChem (CID 113245328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).