2-chloro-N-[(1S)-1-cyanopropyl]-2,2-difluoroacetamide

C6H7ClF2N2O — CID 130741742

IUPAC2-chloro-N-[(1S)-1-cyanopropyl]-2,2-difluoroacetamide
SMILESCC[C@@H](C#N)NC(=O)C(F)(F)Cl
InChIInChI=1S/C6H7ClF2N2O/c1-2-4(3-10)11-5(12)6(7,8)9/h4H,2H2,1H3,(H,11,12)/t4-/m0/s1
InChIKeyVJVRGUJJKIWDRX-BYPYZUCNSA-N
MW196.58 g/mol
LogP1.24
Rot. Bonds3

About 2-chloro-N-[(1S)-1-cyanopropyl]-2,2-difluoroacetamide

2-chloro-N-[(1S)-1-cyanopropyl]-2,2-difluoroacetamide (PubChem CID 130741742) has the molecular formula C6H7ClF2N2O and a molecular weight of 196.58 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-cyanopropyl]-2,2-difluoroacetamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-cyanopropyl]-2,2-difluoroacetamide
PubChem CID130741742
Molecular FormulaC6H7ClF2N2O
Molecular Weight196.58 g/mol
Exact Mass196.02
IUPAC Name2-chloro-N-[(1S)-1-cyanopropyl]-2,2-difluoroacetamide
SMILESCC[C@@H](C#N)NC(=O)C(F)(F)Cl
InChIInChI=1S/C6H7ClF2N2O/c1-2-4(3-10)11-5(12)6(7,8)9/h4H,2H2,1H3,(H,11,12)/t4-/m0/s1
InChIKeyVJVRGUJJKIWDRX-BYPYZUCNSA-N
XLogP1.24
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.58
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-2,2-difluoro-N-propan-2-ylacetamide
CID 16090043
N-(1-cyanoethyl)-2,2,2-trifluoroacetamide
CID 61121642
N-(3-cyano-1,1,1-trifluoropropan-2-yl)acetamide
CID 155356323
N-(3-cyano-1,1,1-trifluoropropan-2-yl)acetamide;ethane
CID 155730393
N-[(2S)-1-cyanopropan-2-yl]-2,2,2-trifluoroacetamide
CID 179043800
N-(1-cyanopropyl)-3,3,3-trifluoropropanamide
CID 61118868
N-(1-cyanopropyl)-2,2,2-trifluoroacetamide
CID 61119681
N-(1-cyanoethyl)-3,3,3-trifluoropropanamide
CID 61121432
N-(1-cyanopropan-2-yl)-2,2,2-trifluoroacetamide
CID 62093354
N-(1-cyanopropan-2-yl)-3,3,3-trifluoropropanamide
CID 62094252
N-(1-cyanobutan-2-yl)-2,2,2-trifluoroacetamide
CID 62647587
N-(1-cyanoethyl)-2,2-difluoroacetamide
CID 103513724

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-cyanopropyl]-2,2-difluoroacetamide?
The IUPAC name of 2-chloro-N-[(1S)-1-cyanopropyl]-2,2-difluoroacetamide (CID 130741742) is 2-chloro-N-[(1S)-1-cyanopropyl]-2,2-difluoroacetamide.
What is the SMILES notation for 2-chloro-N-[(1S)-1-cyanopropyl]-2,2-difluoroacetamide?
The canonical SMILES for 2-chloro-N-[(1S)-1-cyanopropyl]-2,2-difluoroacetamide is CC[C@@H](C#N)NC(=O)C(F)(F)Cl.
What is the InChIKey of 2-chloro-N-[(1S)-1-cyanopropyl]-2,2-difluoroacetamide?
The InChIKey is VJVRGUJJKIWDRX-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H7ClF2N2O/c1-2-4(3-10)11-5(12)6(7,8)9/h4H,2H2,1H3,(H,11,12)/t4-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-1-cyanopropyl]-2,2-difluoroacetamide?
2-chloro-N-[(1S)-1-cyanopropyl]-2,2-difluoroacetamide has a molecular weight of 196.58 g/mol, XLogP of 1.24, 3 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-cyanopropyl]-2,2-difluoroacetamide is sourced from PubChem (CID 130741742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).