N-(1-cyano-2-methylpropyl)-2,4,6-trifluorobenzamide

C12H11F3N2O — CID 65098632

IUPACN-(1-cyano-2-methylpropyl)-2,4,6-trifluorobenzamide
SMILESCC(C)C(C#N)NC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H11F3N2O/c1-6(2)10(5-16)17-12(18)11-8(14)3-7(13)4-9(11)15/h3-4,6,10H,1-2H3,(H,17,18)
InChIKeySUVAAMAXFPEZET-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.38
Rot. Bonds3

About N-(1-cyano-2-methylpropyl)-2,4,6-trifluorobenzamide

N-(1-cyano-2-methylpropyl)-2,4,6-trifluorobenzamide (PubChem CID 65098632) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is N-(1-cyano-2-methylpropyl)-2,4,6-trifluorobenzamide.

Molecular Properties

Compound NameN-(1-cyano-2-methylpropyl)-2,4,6-trifluorobenzamide
PubChem CID65098632
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC NameN-(1-cyano-2-methylpropyl)-2,4,6-trifluorobenzamide
SMILESCC(C)C(C#N)NC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H11F3N2O/c1-6(2)10(5-16)17-12(18)11-8(14)3-7(13)4-9(11)15/h3-4,6,10H,1-2H3,(H,17,18)
InChIKeySUVAAMAXFPEZET-UHFFFAOYSA-N
XLogP2.38
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-cyano-2-methylpropyl)-3,5-difluorobenzamide
CID 63931471
N-(1-cyano-2-methylpropyl)-4-fluorobenzamide
CID 63929792
2,4,6-trifluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 65100571
N-(1-cyano-2-methylpropyl)-3,5-dimethoxybenzamide
CID 63931261
N-(1-cyano-2-methylpropyl)-2,4,5-trimethylfuran-3-carboxamide
CID 65153523
5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide
CID 113329999
N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide
CID 103513773
N-(1-cyano-2-methylpropyl)-1-benzofuran-2-carboxamide
CID 63941032
(2S)-3-methyl-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
CID 65101335
3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide
CID 63928748
2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide
CID 106501016
4-bromo-N-(1-cyano-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 81449651

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-2-methylpropyl)-2,4,6-trifluorobenzamide?
The IUPAC name of N-(1-cyano-2-methylpropyl)-2,4,6-trifluorobenzamide (CID 65098632) is N-(1-cyano-2-methylpropyl)-2,4,6-trifluorobenzamide.
What is the SMILES notation for N-(1-cyano-2-methylpropyl)-2,4,6-trifluorobenzamide?
The canonical SMILES for N-(1-cyano-2-methylpropyl)-2,4,6-trifluorobenzamide is CC(C)C(C#N)NC(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of N-(1-cyano-2-methylpropyl)-2,4,6-trifluorobenzamide?
The InChIKey is SUVAAMAXFPEZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c1-6(2)10(5-16)17-12(18)11-8(14)3-7(13)4-9(11)15/h3-4,6,10H,1-2H3,(H,17,18).
What are the key properties of N-(1-cyano-2-methylpropyl)-2,4,6-trifluorobenzamide?
N-(1-cyano-2-methylpropyl)-2,4,6-trifluorobenzamide has a molecular weight of 256.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-2-methylpropyl)-2,4,6-trifluorobenzamide is sourced from PubChem (CID 65098632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).