N-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutanamide

C9H15ClF3NO — CID 114305517

IUPACN-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutanamide
SMILESCC(C)C(CCl)NC(=O)CCC(F)(F)F
InChIInChI=1S/C9H15ClF3NO/c1-6(2)7(5-10)14-8(15)3-4-9(11,12)13/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyUDDCZJHDZRZOMP-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.71
Rot. Bonds5

About N-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutanamide

N-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutanamide (PubChem CID 114305517) has the molecular formula C9H15ClF3NO and a molecular weight of 245.67 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutanamide
PubChem CID114305517
Molecular FormulaC9H15ClF3NO
Molecular Weight245.67 g/mol
Exact Mass245.08
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutanamide
SMILESCC(C)C(CCl)NC(=O)CCC(F)(F)F
InChIInChI=1S/C9H15ClF3NO/c1-6(2)7(5-10)14-8(15)3-4-9(11,12)13/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyUDDCZJHDZRZOMP-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-4,4-difluoro-N-propan-2-ylbutanamide
CID 54024211
2-chloro-N-(2,2,2-trifluoroethyl)butanamide
CID 90734304
4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide
CID 3619287
4-chloro-2,2,3,3,4,4-hexafluoro-N-(2-methylpropyl)butanamide
CID 3627859
N-butan-2-yl-4-chloro-2,2,3,3,4,4-hexafluorobutanamide
CID 5171523
4-chloro-2,2,3,3,4,4-hexafluoro-N-propan-2-ylbutanamide
CID 5177738
N-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide
CID 15577176
N-(4-chlorobutan-2-yl)-4,4,4-trifluorobutanamide
CID 83180325
N-(4-chlorobutan-2-yl)-3,3,3-trifluoropropanamide
CID 83188577
N-(1-chlorobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103310996
N-(1-chloropropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103311004
N-(1-chloro-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103311007

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutanamide (CID 114305517) is N-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutanamide is CC(C)C(CCl)NC(=O)CCC(F)(F)F.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutanamide?
The InChIKey is UDDCZJHDZRZOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NO/c1-6(2)7(5-10)14-8(15)3-4-9(11,12)13/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutanamide?
N-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutanamide has a molecular weight of 245.67 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 114305517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).