N-(1-chloro-4,4-dimethylpentan-3-yl)-4,4,4-trifluorobutanamide

C11H19ClF3NO — CID 106355855

IUPACN-(1-chloro-4,4-dimethylpentan-3-yl)-4,4,4-trifluorobutanamide
SMILESCC(C)(C)C(CCCl)NC(=O)CCC(F)(F)F
InChIInChI=1S/C11H19ClF3NO/c1-10(2,3)8(5-7-12)16-9(17)4-6-11(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyIRWNVGCCUHNMTJ-UHFFFAOYSA-N
MW273.73 g/mol
LogP3.49
Rot. Bonds5

About N-(1-chloro-4,4-dimethylpentan-3-yl)-4,4,4-trifluorobutanamide

N-(1-chloro-4,4-dimethylpentan-3-yl)-4,4,4-trifluorobutanamide (PubChem CID 106355855) has the molecular formula C11H19ClF3NO and a molecular weight of 273.73 g/mol. Its IUPAC name is N-(1-chloro-4,4-dimethylpentan-3-yl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(1-chloro-4,4-dimethylpentan-3-yl)-4,4,4-trifluorobutanamide
PubChem CID106355855
Molecular FormulaC11H19ClF3NO
Molecular Weight273.73 g/mol
Exact Mass273.11
IUPAC NameN-(1-chloro-4,4-dimethylpentan-3-yl)-4,4,4-trifluorobutanamide
SMILESCC(C)(C)C(CCCl)NC(=O)CCC(F)(F)F
InChIInChI=1S/C11H19ClF3NO/c1-10(2,3)8(5-7-12)16-9(17)4-6-11(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyIRWNVGCCUHNMTJ-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 53.49
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 N-(1-chloro-4,4-dimethylpentan-3-yl)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-4,4,4-trifluorobutanamide (CID 106355855) is N-(1-chloro-4,4-dimethylpentan-3-yl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(1-chloro-4,4-dimethylpentan-3-yl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(1-chloro-4,4-dimethylpentan-3-yl)-4,4,4-trifluorobutanamide is CC(C)(C)C(CCCl)NC(=O)CCC(F)(F)F.
What is the InChIKey of N-(1-chloro-4,4-dimethylpentan-3-yl)-4,4,4-trifluorobutanamide?
The InChIKey is IRWNVGCCUHNMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClF3NO/c1-10(2,3)8(5-7-12)16-9(17)4-6-11(13,14)15/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of N-(1-chloro-4,4-dimethylpentan-3-yl)-4,4,4-trifluorobutanamide?
N-(1-chloro-4,4-dimethylpentan-3-yl)-4,4,4-trifluorobutanamide has a molecular weight of 273.73 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4,4-dimethylpentan-3-yl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 106355855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).