N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide

C10H17ClF3NO — CID 106143278

IUPACN-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide
SMILESCC(C)(CCCl)CNC(=O)CCC(F)(F)F
InChIInChI=1S/C10H17ClF3NO/c1-9(2,5-6-11)7-15-8(16)3-4-10(12,13)14/h3-7H2,1-2H3,(H,15,16)
InChIKeyHYKWXPPXOOMRFI-UHFFFAOYSA-N
MW259.70 g/mol
LogP3.10
Rot. Bonds6

About N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide

N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide (PubChem CID 106143278) has the molecular formula C10H17ClF3NO and a molecular weight of 259.70 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide
PubChem CID106143278
Molecular FormulaC10H17ClF3NO
Molecular Weight259.70 g/mol
Exact Mass259.10
IUPAC NameN-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide
SMILESCC(C)(CCCl)CNC(=O)CCC(F)(F)F
InChIInChI=1S/C10H17ClF3NO/c1-9(2,5-6-11)7-15-8(16)3-4-10(12,13)14/h3-7H2,1-2H3,(H,15,16)
InChIKeyHYKWXPPXOOMRFI-UHFFFAOYSA-N
XLogP3.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[3-(3-chloropropanoylamino)-2,2-dimethylpropyl]propanamide
CID 4135025
3-chloro-N-(4-hydroxy-2,2-dimethylbutyl)propanamide
CID 106145976
N-(4-chloro-2,2-dimethylbutyl)-2-ethoxyacetamide
CID 106143075
4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine
CID 106139906
N-(5-chloro-2,2-dimethylpentyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 114149552
N-[2,2-dimethyl-3-(methylamino)propyl]-4,4-dimethylpentanamide
CID 115271206
4,4,4-trifluoro-N-(2-hydroxy-2,5-dimethylhexyl)butanamide
CID 111485192
N-[2-ethyl-2-(hydroxymethyl)butyl]-4,4,4-trifluorobutanamide
CID 103843928
N-(4-chloro-2,2-dimethylbutyl)-2-methylcyclopropane-1-carboxamide
CID 106142987
3-bromo-N-(5-hydroxy-2,2-dimethylpentyl)propanamide
CID 106146044
N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103899562
N-(4-hydroxy-2,2-dimethylbutyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 113278483

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide (CID 106143278) is N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide is CC(C)(CCCl)CNC(=O)CCC(F)(F)F.
What is the InChIKey of N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide?
The InChIKey is HYKWXPPXOOMRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClF3NO/c1-9(2,5-6-11)7-15-8(16)3-4-10(12,13)14/h3-7H2,1-2H3,(H,15,16).
What are the key properties of N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide?
N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide has a molecular weight of 259.70 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethylbutyl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 106143278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).