N-(1-chloro-2-methylbutan-2-yl)-3,3,3-trifluoropropanamide

C8H13ClF3NO — CID 114303828

IUPACN-(1-chloro-2-methylbutan-2-yl)-3,3,3-trifluoropropanamide
SMILESCCC(C)(CCl)NC(=O)CC(F)(F)F
InChIInChI=1S/C8H13ClF3NO/c1-3-7(2,5-9)13-6(14)4-8(10,11)12/h3-5H2,1-2H3,(H,13,14)
InChIKeyUSHWYVFNUUEIQA-UHFFFAOYSA-N
MW231.64 g/mol
LogP2.46
Rot. Bonds4

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

N-(1-chloro-2-methylbutan-2-yl)-3,3,3-trifluoropropanamide (PubChem CID 114303828) has the molecular formula C8H13ClF3NO and a molecular weight of 231.64 g/mol. Its IUPAC name is N-(1-chloro-2-methylbutan-2-yl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(1-chloro-2-methylbutan-2-yl)-3,3,3-trifluoropropanamide
PubChem CID114303828
Molecular FormulaC8H13ClF3NO
Molecular Weight231.64 g/mol
Exact Mass231.06
IUPAC NameN-(1-chloro-2-methylbutan-2-yl)-3,3,3-trifluoropropanamide
SMILESCCC(C)(CCl)NC(=O)CC(F)(F)F
InChIInChI=1S/C8H13ClF3NO/c1-3-7(2,5-9)13-6(14)4-8(10,11)12/h3-5H2,1-2H3,(H,13,14)
InChIKeyUSHWYVFNUUEIQA-UHFFFAOYSA-N
XLogP2.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(1-chloro-2-methylbutan-2-yl)-3,3,3-trifluoropropanamide 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

N-(1-chloro-2-methylbutan-2-yl)propanamide
CID 114303581
N-(1-chloro-2-methylbutan-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604100
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide
CID 107868085
N-(1-chloro-2-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide
CID 114303730
N-(1-chloro-2-methylbutan-2-yl)cyclopropanecarboxamide
CID 114303630
N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-6-hydroxybenzamide
CID 107016825
N-(1-chloro-2-methylbutan-2-yl)-2-(2-methoxyphenyl)acetamide
CID 114303827
N-(1-chloro-2-methylbutan-2-yl)cyclohexanecarboxamide
CID 114303618
N-(1-chloro-2-methylbutan-2-yl)-1-methylcyclohexane-1-carboxamide
CID 106829007
N-(1-chloro-2-methylbutan-2-yl)-2-fluorobenzamide
CID 114303803
N-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide
CID 114303732
2-chloro-N-(1-chloro-2-methylbutan-2-yl)benzamide
CID 114303738

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-3,3,3-trifluoropropanamide (CID 114303828) is N-(1-chloro-2-methylbutan-2-yl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(1-chloro-2-methylbutan-2-yl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(1-chloro-2-methylbutan-2-yl)-3,3,3-trifluoropropanamide is CCC(C)(CCl)NC(=O)CC(F)(F)F.
What is the InChIKey of N-(1-chloro-2-methylbutan-2-yl)-3,3,3-trifluoropropanamide?
The InChIKey is USHWYVFNUUEIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClF3NO/c1-3-7(2,5-9)13-6(14)4-8(10,11)12/h3-5H2,1-2H3,(H,13,14).
What are the key properties of N-(1-chloro-2-methylbutan-2-yl)-3,3,3-trifluoropropanamide?
N-(1-chloro-2-methylbutan-2-yl)-3,3,3-trifluoropropanamide has a molecular weight of 231.64 g/mol, XLogP of 2.46, 4 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)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 114303828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).