N-butyl-4-chloro-4,4-difluorobutanamide

C8H14ClF2NO — CID 54146455

IUPACN-butyl-4-chloro-4,4-difluorobutanamide
SMILESCCCCNC(=O)CCC(F)(F)Cl
InChIInChI=1S/C8H14ClF2NO/c1-2-3-6-12-7(13)4-5-8(9,10)11/h2-6H2,1H3,(H,12,13)
InChIKeyOESGRLJGJJQBDI-UHFFFAOYSA-N
MW213.65 g/mol
LogP2.51
Rot. Bonds6

About N-butyl-4-chloro-4,4-difluorobutanamide

N-butyl-4-chloro-4,4-difluorobutanamide (PubChem CID 54146455) has the molecular formula C8H14ClF2NO and a molecular weight of 213.65 g/mol. Its IUPAC name is N-butyl-4-chloro-4,4-difluorobutanamide.

Molecular Properties

Compound NameN-butyl-4-chloro-4,4-difluorobutanamide
PubChem CID54146455
Molecular FormulaC8H14ClF2NO
Molecular Weight213.65 g/mol
Exact Mass213.07
IUPAC NameN-butyl-4-chloro-4,4-difluorobutanamide
SMILESCCCCNC(=O)CCC(F)(F)Cl
InChIInChI=1S/C8H14ClF2NO/c1-2-3-6-12-7(13)4-5-8(9,10)11/h2-6H2,1H3,(H,12,13)
InChIKeyOESGRLJGJJQBDI-UHFFFAOYSA-N
XLogP2.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.65
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-4,4-difluorobutanamide?
The IUPAC name of N-butyl-4-chloro-4,4-difluorobutanamide (CID 54146455) is N-butyl-4-chloro-4,4-difluorobutanamide.
What is the SMILES notation for N-butyl-4-chloro-4,4-difluorobutanamide?
The canonical SMILES for N-butyl-4-chloro-4,4-difluorobutanamide is CCCCNC(=O)CCC(F)(F)Cl.
What is the InChIKey of N-butyl-4-chloro-4,4-difluorobutanamide?
The InChIKey is OESGRLJGJJQBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClF2NO/c1-2-3-6-12-7(13)4-5-8(9,10)11/h2-6H2,1H3,(H,12,13).
What are the key properties of N-butyl-4-chloro-4,4-difluorobutanamide?
N-butyl-4-chloro-4,4-difluorobutanamide has a molecular weight of 213.65 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-4,4-difluorobutanamide is sourced from PubChem (CID 54146455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).