N-(1-chloro-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide

C9H15ClF3NO — CID 114303772

IUPACN-(1-chloro-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide
SMILESCCC(C)(CCl)NC(=O)CCC(F)(F)F
InChIInChI=1S/C9H15ClF3NO/c1-3-8(2,6-10)14-7(15)4-5-9(11,12)13/h3-6H2,1-2H3,(H,14,15)
InChIKeyWWLWSUYWTWSROG-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.85
Rot. Bonds5

About N-(1-chloro-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide

N-(1-chloro-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide (PubChem CID 114303772) has the molecular formula C9H15ClF3NO and a molecular weight of 245.67 g/mol. Its IUPAC name is N-(1-chloro-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(1-chloro-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide
PubChem CID114303772
Molecular FormulaC9H15ClF3NO
Molecular Weight245.67 g/mol
Exact Mass245.08
IUPAC NameN-(1-chloro-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide
SMILESCCC(C)(CCl)NC(=O)CCC(F)(F)F
InChIInChI=1S/C9H15ClF3NO/c1-3-8(2,6-10)14-7(15)4-5-9(11,12)13/h3-6H2,1-2H3,(H,14,15)
InChIKeyWWLWSUYWTWSROG-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.85
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-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide (CID 114303772) is N-(1-chloro-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(1-chloro-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(1-chloro-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide is CCC(C)(CCl)NC(=O)CCC(F)(F)F.
What is the InChIKey of N-(1-chloro-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide?
The InChIKey is WWLWSUYWTWSROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NO/c1-3-8(2,6-10)14-7(15)4-5-9(11,12)13/h3-6H2,1-2H3,(H,14,15).
What are the key properties of N-(1-chloro-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide?
N-(1-chloro-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide has a molecular weight of 245.67 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 114303772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).