2-fluoro-N-(2-methylsulfinylpropyl)-3-(trifluoromethyl)benzamide

C12H13F4NO2S — CID 115764438

IUPAC2-fluoro-N-(2-methylsulfinylpropyl)-3-(trifluoromethyl)benzamide
SMILESCC(CNC(=O)c1cccc(C(F)(F)F)c1F)S(C)=O
InChIInChI=1S/C12H13F4NO2S/c1-7(20(2)19)6-17-11(18)8-4-3-5-9(10(8)13)12(14,15)16/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyGDJMCQUEQNDENR-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.34
Rot. Bonds4

About 2-fluoro-N-(2-methylsulfinylpropyl)-3-(trifluoromethyl)benzamide

2-fluoro-N-(2-methylsulfinylpropyl)-3-(trifluoromethyl)benzamide (PubChem CID 115764438) has the molecular formula C12H13F4NO2S and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-fluoro-N-(2-methylsulfinylpropyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-methylsulfinylpropyl)-3-(trifluoromethyl)benzamide
PubChem CID115764438
Molecular FormulaC12H13F4NO2S
Molecular Weight311.30 g/mol
Exact Mass311.06
IUPAC Name2-fluoro-N-(2-methylsulfinylpropyl)-3-(trifluoromethyl)benzamide
SMILESCC(CNC(=O)c1cccc(C(F)(F)F)c1F)S(C)=O
InChIInChI=1S/C12H13F4NO2S/c1-7(20(2)19)6-17-11(18)8-4-3-5-9(10(8)13)12(14,15)16/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyGDJMCQUEQNDENR-UHFFFAOYSA-N
XLogP2.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-N-[2-(methylamino)propyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 120831181
2-hydroxy-N-(2-methylsulfinylpropyl)benzamide
CID 115765209
methyl 2-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]acetate
CID 79885001
2,3-difluoro-N-(3-methylsulfinylbutyl)benzamide
CID 113262853
N-butan-2-yl-2-fluoro-3-(trifluoromethyl)benzamide
CID 79885795
2-fluoro-N-(3-hydroxypentyl)-3-(trifluoromethyl)benzamide
CID 115703490
N-(2-chloroprop-2-enyl)-2-fluoro-3-(trifluoromethyl)benzamide
CID 115681898
N-[2-(carbamoylamino)ethyl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 79885734
2-fluoro-N-[(1-methylcyclopropyl)methyl]-3-(trifluoromethyl)benzamide
CID 103738888
2-fluoro-N-hydroxy-3-(trifluoromethyl)benzamide
CID 18696136
N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 79883906
N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-(trifluoromethyl)benzamide
CID 106142634

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methylsulfinylpropyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-(2-methylsulfinylpropyl)-3-(trifluoromethyl)benzamide (CID 115764438) is 2-fluoro-N-(2-methylsulfinylpropyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-(2-methylsulfinylpropyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-(2-methylsulfinylpropyl)-3-(trifluoromethyl)benzamide is CC(CNC(=O)c1cccc(C(F)(F)F)c1F)S(C)=O.
What is the InChIKey of 2-fluoro-N-(2-methylsulfinylpropyl)-3-(trifluoromethyl)benzamide?
The InChIKey is GDJMCQUEQNDENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2S/c1-7(20(2)19)6-17-11(18)8-4-3-5-9(10(8)13)12(14,15)16/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-fluoro-N-(2-methylsulfinylpropyl)-3-(trifluoromethyl)benzamide?
2-fluoro-N-(2-methylsulfinylpropyl)-3-(trifluoromethyl)benzamide has a molecular weight of 311.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methylsulfinylpropyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 115764438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).