4-chloro-4,4-difluoro-N-propan-2-ylbutanamide

C7H12ClF2NO — CID 54024211

IUPAC4-chloro-4,4-difluoro-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CCC(F)(F)Cl
InChIInChI=1S/C7H12ClF2NO/c1-5(2)11-6(12)3-4-7(8,9)10/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyLBAOGESNFLDMMI-UHFFFAOYSA-N
MW199.63 g/mol
LogP2.12
Rot. Bonds4

About 4-chloro-4,4-difluoro-N-propan-2-ylbutanamide

4-chloro-4,4-difluoro-N-propan-2-ylbutanamide (PubChem CID 54024211) has the molecular formula C7H12ClF2NO and a molecular weight of 199.63 g/mol. Its IUPAC name is 4-chloro-4,4-difluoro-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-chloro-4,4-difluoro-N-propan-2-ylbutanamide
PubChem CID54024211
Molecular FormulaC7H12ClF2NO
Molecular Weight199.63 g/mol
Exact Mass199.06
IUPAC Name4-chloro-4,4-difluoro-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CCC(F)(F)Cl
InChIInChI=1S/C7H12ClF2NO/c1-5(2)11-6(12)3-4-7(8,9)10/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyLBAOGESNFLDMMI-UHFFFAOYSA-N
XLogP2.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.63
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-4,4-difluoro-N-propan-2-ylbutanamide?
The IUPAC name of 4-chloro-4,4-difluoro-N-propan-2-ylbutanamide (CID 54024211) is 4-chloro-4,4-difluoro-N-propan-2-ylbutanamide.
What is the SMILES notation for 4-chloro-4,4-difluoro-N-propan-2-ylbutanamide?
The canonical SMILES for 4-chloro-4,4-difluoro-N-propan-2-ylbutanamide is CC(C)NC(=O)CCC(F)(F)Cl.
What is the InChIKey of 4-chloro-4,4-difluoro-N-propan-2-ylbutanamide?
The InChIKey is LBAOGESNFLDMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClF2NO/c1-5(2)11-6(12)3-4-7(8,9)10/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 4-chloro-4,4-difluoro-N-propan-2-ylbutanamide?
4-chloro-4,4-difluoro-N-propan-2-ylbutanamide has a molecular weight of 199.63 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4,4-difluoro-N-propan-2-ylbutanamide is sourced from PubChem (CID 54024211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).