2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide

C13H15F4NOS — CID 115900410

IUPAC2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide
SMILESCCC(CSC)NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H15F4NOS/c1-3-9(7-20-2)18-12(19)10-6-8(13(15,16)17)4-5-11(10)14/h4-6,9H,3,7H2,1-2H3,(H,18,19)
InChIKeyIMXPRLAVMUHWKY-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.72
Rot. Bonds5

About 2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide

2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide (PubChem CID 115900410) has the molecular formula C13H15F4NOS and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide
PubChem CID115900410
Molecular FormulaC13H15F4NOS
Molecular Weight309.33 g/mol
Exact Mass309.08
IUPAC Name2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide
SMILESCCC(CSC)NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H15F4NOS/c1-3-9(7-20-2)18-12(19)10-6-8(13(15,16)17)4-5-11(10)14/h4-6,9H,3,7H2,1-2H3,(H,18,19)
InChIKeyIMXPRLAVMUHWKY-UHFFFAOYSA-N
XLogP3.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-N-(1-hydroxypentan-3-yl)-5-(trifluoromethyl)benzamide
CID 115767171
2-fluoro-N-(3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 18712129
N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 106183145
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 115697220
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
(2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107821699
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 18795518
5-chloro-N-(1-chlorobutan-2-yl)-2-fluorobenzamide
CID 114294205
N-(1-ethylcyclobutyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 115697230
4,5-difluoro-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115902025
N-(2-amino-2-methylpropyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 81482573

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide (CID 115900410) is 2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide is CCC(CSC)NC(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is IMXPRLAVMUHWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NOS/c1-3-9(7-20-2)18-12(19)10-6-8(13(15,16)17)4-5-11(10)14/h4-6,9H,3,7H2,1-2H3,(H,18,19).
What are the key properties of 2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide?
2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 309.33 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 115900410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).