N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide

C13H15FN2O — CID 113244762

IUPACN-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide
SMILESCCC(C)(C#N)NC(=O)c1cc(C)cc(F)c1
InChIInChI=1S/C13H15FN2O/c1-4-13(3,8-15)16-12(17)10-5-9(2)6-11(14)7-10/h5-7H,4H2,1-3H3,(H,16,17)
InChIKeyQEDSFIIUJZGLEF-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.56
Rot. Bonds3

About N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide

N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide (PubChem CID 113244762) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide
PubChem CID113244762
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC NameN-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide
SMILESCCC(C)(C#N)NC(=O)c1cc(C)cc(F)c1
InChIInChI=1S/C13H15FN2O/c1-4-13(3,8-15)16-12(17)10-5-9(2)6-11(14)7-10/h5-7H,4H2,1-3H3,(H,16,17)
InChIKeyQEDSFIIUJZGLEF-UHFFFAOYSA-N
XLogP2.56
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-cyanobutan-2-yl)-3-methylbenzamide
CID 51089539
N-(2-cyanobutan-2-yl)-2,4,6-trifluorobenzamide
CID 65098822
N-(2-cyanobutan-2-yl)-2-fluoro-5-methylbenzamide
CID 62514306
N-(1-chloro-3-methylpentan-3-yl)-3-fluoro-5-methylbenzamide
CID 106168756
N-(2-cyanobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 51089527
N-(2-cyanobutan-2-yl)-4-ethylbenzamide
CID 51089526
3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089519
N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122430
N-(2-cyanobutan-2-yl)-2-oxo-1H-pyridine-4-carboxamide
CID 103764912
4-[(3-fluoro-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 91636058
N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 61120957
N-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 62401997

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide?
The IUPAC name of N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide (CID 113244762) is N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide.
What is the SMILES notation for N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide?
The canonical SMILES for N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide is CCC(C)(C#N)NC(=O)c1cc(C)cc(F)c1.
What is the InChIKey of N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide?
The InChIKey is QEDSFIIUJZGLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-4-13(3,8-15)16-12(17)10-5-9(2)6-11(14)7-10/h5-7H,4H2,1-3H3,(H,16,17).
What are the key properties of N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide?
N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide has a molecular weight of 234.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide is sourced from PubChem (CID 113244762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).