2-chloro-N-[(1S)-1-cyanoethyl]-5-fluorobenzamide

C10H8ClFN2O — CID 126769274

IUPAC2-chloro-N-[(1S)-1-cyanoethyl]-5-fluorobenzamide
SMILESC[C@@H](C#N)NC(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C10H8ClFN2O/c1-6(5-13)14-10(15)8-4-7(12)2-3-9(8)11/h2-4,6H,1H3,(H,14,15)/t6-/m0/s1
InChIKeyPBYMLQXRDVBGFF-LURJTMIESA-N
MW226.64 g/mol
LogP2.12
Rot. Bonds2

About 2-chloro-N-[(1S)-1-cyanoethyl]-5-fluorobenzamide

2-chloro-N-[(1S)-1-cyanoethyl]-5-fluorobenzamide (PubChem CID 126769274) has the molecular formula C10H8ClFN2O and a molecular weight of 226.64 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-cyanoethyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-cyanoethyl]-5-fluorobenzamide
PubChem CID126769274
Molecular FormulaC10H8ClFN2O
Molecular Weight226.64 g/mol
Exact Mass226.03
IUPAC Name2-chloro-N-[(1S)-1-cyanoethyl]-5-fluorobenzamide
SMILESC[C@@H](C#N)NC(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C10H8ClFN2O/c1-6(5-13)14-10(15)8-4-7(12)2-3-9(8)11/h2-4,6H,1H3,(H,14,15)/t6-/m0/s1
InChIKeyPBYMLQXRDVBGFF-LURJTMIESA-N
XLogP2.12
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dichloro-N-(1-cyanoethyl)benzamide
CID 61121833
N-butan-2-yl-2-chloro-5-fluorobenzamide
CID 129166839
N-(1-cyanoethyl)-2-fluoro-4-hydroxybenzamide
CID 103941304
N-[(1S)-1-cyanoethyl]-2-fluoro-4-hydroxybenzamide
CID 126774589
2-chloro-5-fluoro-N-hydroxybenzamide
CID 130688031
1-(2-chloro-5-fluorophenyl)-2-methylpropan-1-one
CID 105394181
2-chloro-1-(2-chloro-5-fluorophenyl)propan-1-one
CID 118804223
3-chloro-N-(1-cyanoethyl)-4-methylbenzamide
CID 63195497
2,5-dichloro-N-(1-cyanopropyl)benzamide
CID 61119464
N-(1-cyanoethyl)-3,4-difluorobenzamide
CID 61119063
2-chloro-N-(1-cyano-2-methylpropyl)-5-hydroxybenzamide
CID 106501016
2-chloro-4-fluoro-N-(3-oxobutan-2-yl)benzamide
CID 64997029

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-cyanoethyl]-5-fluorobenzamide?
The IUPAC name of 2-chloro-N-[(1S)-1-cyanoethyl]-5-fluorobenzamide (CID 126769274) is 2-chloro-N-[(1S)-1-cyanoethyl]-5-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-1-cyanoethyl]-5-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[(1S)-1-cyanoethyl]-5-fluorobenzamide is C[C@@H](C#N)NC(=O)c1cc(F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(1S)-1-cyanoethyl]-5-fluorobenzamide?
The InChIKey is PBYMLQXRDVBGFF-LURJTMIESA-N. The full InChI is InChI=1S/C10H8ClFN2O/c1-6(5-13)14-10(15)8-4-7(12)2-3-9(8)11/h2-4,6H,1H3,(H,14,15)/t6-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-1-cyanoethyl]-5-fluorobenzamide?
2-chloro-N-[(1S)-1-cyanoethyl]-5-fluorobenzamide has a molecular weight of 226.64 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-1-cyanoethyl]-5-fluorobenzamide is sourced from PubChem (CID 126769274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).