3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide

C12H12ClFN2O — CID 80998996

IUPAC3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide
SMILESCCC(C)(C#N)NC(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H12ClFN2O/c1-3-12(2,7-15)16-11(17)8-5-4-6-9(13)10(8)14/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyWZFPAYWXWLOSMR-UHFFFAOYSA-N
MW254.69 g/mol
LogP2.90
Rot. Bonds3

About 3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide

3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide (PubChem CID 80998996) has the molecular formula C12H12ClFN2O and a molecular weight of 254.69 g/mol. Its IUPAC name is 3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide
PubChem CID80998996
Molecular FormulaC12H12ClFN2O
Molecular Weight254.69 g/mol
Exact Mass254.06
IUPAC Name3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide
SMILESCCC(C)(C#N)NC(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H12ClFN2O/c1-3-12(2,7-15)16-11(17)8-5-4-6-9(13)10(8)14/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyWZFPAYWXWLOSMR-UHFFFAOYSA-N
XLogP2.90
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 107868066
N-(2-cyanobutan-2-yl)-2-hydroxy-3-methoxybenzamide
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N-(2-cyanobutan-2-yl)-2-fluoro-5-methylbenzamide
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N-(2-cyanobutan-2-yl)quinoline-8-carboxamide
CID 62849552
3-chloro-N-(2-cyanopentan-2-yl)-2,4-difluorobenzamide
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N-(2-cyanobutan-2-yl)-2-(difluoromethoxy)benzamide
CID 61119977
2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
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3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089519
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide?
The IUPAC name of 3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide (CID 80998996) is 3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide?
The canonical SMILES for 3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide is CCC(C)(C#N)NC(=O)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide?
The InChIKey is WZFPAYWXWLOSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O/c1-3-12(2,7-15)16-11(17)8-5-4-6-9(13)10(8)14/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of 3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide?
3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide has a molecular weight of 254.69 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide is sourced from PubChem (CID 80998996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).