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

C13H14ClFN2O — CID 81454599

IUPAC2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide
SMILESCCC(C#N)(CC)NC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C13H14ClFN2O/c1-3-13(4-2,8-16)17-12(18)9-6-5-7-10(15)11(9)14/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyYBQZUVJFKATKCS-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.29
Rot. Bonds4

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

2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide (PubChem CID 81454599) has the molecular formula C13H14ClFN2O and a molecular weight of 268.72 g/mol. Its IUPAC name is 2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide
PubChem CID81454599
Molecular FormulaC13H14ClFN2O
Molecular Weight268.72 g/mol
Exact Mass268.08
IUPAC Name2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide
SMILESCCC(C#N)(CC)NC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C13H14ClFN2O/c1-3-13(4-2,8-16)17-12(18)9-6-5-7-10(15)11(9)14/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyYBQZUVJFKATKCS-UHFFFAOYSA-N
XLogP3.29
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-(2-cyanopropan-2-yl)-3-fluorobenzamide
CID 79035909
N-(3-cyanopentan-3-yl)quinoline-8-carboxamide
CID 62849554
3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide
CID 80998996
2-(2-chloro-3-fluorobenzoyl)butanenitrile
CID 81453838
3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide
CID 55163737
2-chloro-N-(3-cyanophenyl)-3-fluorobenzamide
CID 79035948
2-chloro-3-fluoro-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)benzamide
CID 110002736
3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile
CID 81454737
2-chloro-N-(2-cyano-3-fluorophenyl)-3-fluorobenzamide
CID 79035734
3-chloro-N-(3-cyanopentan-3-yl)thiophene-2-carboxamide
CID 80644116
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide
CID 114010884
2-chloro-3-fluoro-N-[(2S)-2-hydroxypropyl]benzamide
CID 83030652

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide?
The IUPAC name of 2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide (CID 81454599) is 2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide?
The canonical SMILES for 2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide is CCC(C#N)(CC)NC(=O)c1cccc(F)c1Cl.
What is the InChIKey of 2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide?
The InChIKey is YBQZUVJFKATKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O/c1-3-13(4-2,8-16)17-12(18)9-6-5-7-10(15)11(9)14/h5-7H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide?
2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide has a molecular weight of 268.72 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide is sourced from PubChem (CID 81454599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).