(3S)-4,4,4-trichloro-3-methylbutanenitrile

C5H6Cl3N — CID 45277718

IUPAC(3S)-4,4,4-trichloro-3-methylbutanenitrile
SMILESC[C@@H](CC#N)C(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl3N/c1-4(2-3-9)5(6,7)8/h4H,2H2,1H3/t4-/m0/s1
InChIKeyHWCVPRGSGMDHOG-BYPYZUCNSA-N
MW186.47 g/mol
LogP2.91
Rot. Bonds1

About (3S)-4,4,4-trichloro-3-methylbutanenitrile

(3S)-4,4,4-trichloro-3-methylbutanenitrile (PubChem CID 45277718) has the molecular formula C5H6Cl3N and a molecular weight of 186.47 g/mol. Its IUPAC name is (3S)-4,4,4-trichloro-3-methylbutanenitrile.

Molecular Properties

Compound Name(3S)-4,4,4-trichloro-3-methylbutanenitrile
PubChem CID45277718
Molecular FormulaC5H6Cl3N
Molecular Weight186.47 g/mol
Exact Mass184.96
IUPAC Name(3S)-4,4,4-trichloro-3-methylbutanenitrile
SMILESC[C@@H](CC#N)C(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl3N/c1-4(2-3-9)5(6,7)8/h4H,2H2,1H3/t4-/m0/s1
InChIKeyHWCVPRGSGMDHOG-BYPYZUCNSA-N
XLogP2.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.47
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S)-4,4,4-trichloro-3-methylbutanenitrile 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 (3S)-4,4,4-trichloro-3-methylbutanenitrile?
The IUPAC name of (3S)-4,4,4-trichloro-3-methylbutanenitrile (CID 45277718) is (3S)-4,4,4-trichloro-3-methylbutanenitrile.
What is the SMILES notation for (3S)-4,4,4-trichloro-3-methylbutanenitrile?
The canonical SMILES for (3S)-4,4,4-trichloro-3-methylbutanenitrile is C[C@@H](CC#N)C(Cl)(Cl)Cl.
What is the InChIKey of (3S)-4,4,4-trichloro-3-methylbutanenitrile?
The InChIKey is HWCVPRGSGMDHOG-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H6Cl3N/c1-4(2-3-9)5(6,7)8/h4H,2H2,1H3/t4-/m0/s1.
What are the key properties of (3S)-4,4,4-trichloro-3-methylbutanenitrile?
(3S)-4,4,4-trichloro-3-methylbutanenitrile has a molecular weight of 186.47 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trichloro-3-methylbutanenitrile is sourced from PubChem (CID 45277718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).