N-(4-chlorobutan-2-yl)-3,3,3-trifluoropropanamide

C7H11ClF3NO — CID 83188577

IUPACN-(4-chlorobutan-2-yl)-3,3,3-trifluoropropanamide
SMILESCC(CCCl)NC(=O)CC(F)(F)F
InChIInChI=1S/C7H11ClF3NO/c1-5(2-3-8)12-6(13)4-7(9,10)11/h5H,2-4H2,1H3,(H,12,13)
InChIKeyNACVVUAXBZQJTB-UHFFFAOYSA-N
MW217.62 g/mol
LogP2.07
Rot. Bonds4

About N-(4-chlorobutan-2-yl)-3,3,3-trifluoropropanamide

N-(4-chlorobutan-2-yl)-3,3,3-trifluoropropanamide (PubChem CID 83188577) has the molecular formula C7H11ClF3NO and a molecular weight of 217.62 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-3,3,3-trifluoropropanamide
PubChem CID83188577
Molecular FormulaC7H11ClF3NO
Molecular Weight217.62 g/mol
Exact Mass217.05
IUPAC NameN-(4-chlorobutan-2-yl)-3,3,3-trifluoropropanamide
SMILESCC(CCCl)NC(=O)CC(F)(F)F
InChIInChI=1S/C7H11ClF3NO/c1-5(2-3-8)12-6(13)4-7(9,10)11/h5H,2-4H2,1H3,(H,12,13)
InChIKeyNACVVUAXBZQJTB-UHFFFAOYSA-N
XLogP2.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.62
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(4-chlorobutan-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

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(4-chlorobutan-2-yl)-3,3,3-trifluoropropanamide (CID 83188577) is N-(4-chlorobutan-2-yl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(4-chlorobutan-2-yl)-3,3,3-trifluoropropanamide is CC(CCCl)NC(=O)CC(F)(F)F.
What is the InChIKey of N-(4-chlorobutan-2-yl)-3,3,3-trifluoropropanamide?
The InChIKey is NACVVUAXBZQJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClF3NO/c1-5(2-3-8)12-6(13)4-7(9,10)11/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of N-(4-chlorobutan-2-yl)-3,3,3-trifluoropropanamide?
N-(4-chlorobutan-2-yl)-3,3,3-trifluoropropanamide has a molecular weight of 217.62 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 83188577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).