N-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide

C13H12F4N2O2 — CID 86781173

IUPACN-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide
SMILESCOCC(C)(C#N)NC(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H12F4N2O2/c1-12(6-18,7-21-2)19-11(20)9-4-3-8(14)5-10(9)13(15,16)17/h3-5H,7H2,1-2H3,(H,19,20)
InChIKeyXQQVAXHYYDNBEF-UHFFFAOYSA-N
MW304.24 g/mol
LogP2.50
Rot. Bonds4

About N-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide

N-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 86781173) has the molecular formula C13H12F4N2O2 and a molecular weight of 304.24 g/mol. Its IUPAC name is N-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID86781173
Molecular FormulaC13H12F4N2O2
Molecular Weight304.24 g/mol
Exact Mass304.08
IUPAC NameN-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide
SMILESCOCC(C)(C#N)NC(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H12F4N2O2/c1-12(6-18,7-21-2)19-11(20)9-4-3-8(14)5-10(9)13(15,16)17/h3-5H,7H2,1-2H3,(H,19,20)
InChIKeyXQQVAXHYYDNBEF-UHFFFAOYSA-N
XLogP2.50
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyano-1-methoxypropan-2-yl)-4-(dimethylamino)-2-fluorobenzamide
CID 75431578
N-(2-cyano-1-methoxypropan-2-yl)-2-(trifluoromethoxy)benzamide
CID 75497344
4-bromo-N-(2-cyano-1-methoxypropan-2-yl)-2-hydroxybenzamide
CID 75439807
2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730603
tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate
CID 174629693
N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide
CID 61119021
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 117108344
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008829
2-(3-fluoroanilino)-3-methoxy-2-methylpropanenitrile
CID 62535308
N-(2-cyano-1-methoxypropan-2-yl)-3-[(dimethylamino)methyl]benzamide
CID 71849704
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide (CID 86781173) is N-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide is COCC(C)(C#N)NC(=O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of N-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is XQQVAXHYYDNBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2O2/c1-12(6-18,7-21-2)19-11(20)9-4-3-8(14)5-10(9)13(15,16)17/h3-5H,7H2,1-2H3,(H,19,20).
What are the key properties of N-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide?
N-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 304.24 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-1-methoxypropan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 86781173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).