2-chloro-N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide

C7H9ClF2N2O — CID 130679476

IUPAC2-chloro-N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide
SMILESCC(C)C(C#N)NC(=O)C(F)(F)Cl
InChIInChI=1S/C7H9ClF2N2O/c1-4(2)5(3-11)12-6(13)7(8,9)10/h4-5H,1-2H3,(H,12,13)
InChIKeyCXKMHHDNBZNRFU-UHFFFAOYSA-N
MW210.61 g/mol
LogP1.48
Rot. Bonds3

About 2-chloro-N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide

2-chloro-N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide (PubChem CID 130679476) has the molecular formula C7H9ClF2N2O and a molecular weight of 210.61 g/mol. Its IUPAC name is 2-chloro-N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide
PubChem CID130679476
Molecular FormulaC7H9ClF2N2O
Molecular Weight210.61 g/mol
Exact Mass210.04
IUPAC Name2-chloro-N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide
SMILESCC(C)C(C#N)NC(=O)C(F)(F)Cl
InChIInChI=1S/C7H9ClF2N2O/c1-4(2)5(3-11)12-6(13)7(8,9)10/h4-5H,1-2H3,(H,12,13)
InChIKeyCXKMHHDNBZNRFU-UHFFFAOYSA-N
XLogP1.48
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.61
LogP ≤ 51.48
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

N-(1-cyano-2-methylpropyl)-3,3,3-trifluoropropanamide
CID 63941002
N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide
CID 63941013
N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide
CID 103513773
N-(1-cyano-2-methylpropyl)-2,2,3,3-tetrafluoropropanamide
CID 103733668
N-(1-cyano-2-methylpropyl)-2,2,3,3,3-pentafluoropropanamide
CID 108092607
N-(1-cyano-2-methylpropyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 113801209
2-chloro-N-(1-cyanopropyl)-2,2-difluoroacetamide
CID 130621073
2-chloro-N-(2-cyano-2-methylpropyl)-2,2-difluoroacetamide
CID 130643349
2-chloro-N-[(1R)-1-cyanopropyl]-2,2-difluoroacetamide
CID 130736382
2-chloro-N-[(1S)-1-cyanopropyl]-2,2-difluoroacetamide
CID 130741742
N-(1-cyano-2-methylpropyl)-2,2-difluoropropanamide
CID 131128232
2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide
CID 166334676

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide?
The IUPAC name of 2-chloro-N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide (CID 130679476) is 2-chloro-N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide.
What is the SMILES notation for 2-chloro-N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide?
The canonical SMILES for 2-chloro-N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide is CC(C)C(C#N)NC(=O)C(F)(F)Cl.
What is the InChIKey of 2-chloro-N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide?
The InChIKey is CXKMHHDNBZNRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF2N2O/c1-4(2)5(3-11)12-6(13)7(8,9)10/h4-5H,1-2H3,(H,12,13).
What are the key properties of 2-chloro-N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide?
2-chloro-N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide has a molecular weight of 210.61 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide is sourced from PubChem (CID 130679476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).