3-chloro-3-(2,4,5-trifluorophenyl)propanenitrile

C9H5ClF3N — CID 174928493

IUPAC3-chloro-3-(2,4,5-trifluorophenyl)propanenitrile
SMILESN#CCC(Cl)c1cc(F)c(F)cc1F
InChIInChI=1S/C9H5ClF3N/c10-6(1-2-14)5-3-8(12)9(13)4-7(5)11/h3-4,6H,1H2
InChIKeyRNSVJHCZVPQRFJ-UHFFFAOYSA-N
MW219.59 g/mol
LogP3.30
Rot. Bonds2

About 3-chloro-3-(2,4,5-trifluorophenyl)propanenitrile

3-chloro-3-(2,4,5-trifluorophenyl)propanenitrile (PubChem CID 174928493) has the molecular formula C9H5ClF3N and a molecular weight of 219.59 g/mol. Its IUPAC name is 3-chloro-3-(2,4,5-trifluorophenyl)propanenitrile.

Molecular Properties

Compound Name3-chloro-3-(2,4,5-trifluorophenyl)propanenitrile
PubChem CID174928493
Molecular FormulaC9H5ClF3N
Molecular Weight219.59 g/mol
Exact Mass219.01
IUPAC Name3-chloro-3-(2,4,5-trifluorophenyl)propanenitrile
SMILESN#CCC(Cl)c1cc(F)c(F)cc1F
InChIInChI=1S/C9H5ClF3N/c10-6(1-2-14)5-3-8(12)9(13)4-7(5)11/h3-4,6H,1H2
InChIKeyRNSVJHCZVPQRFJ-UHFFFAOYSA-N
XLogP3.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.59
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(2,4,5-trifluorophenyl)propanenitrile?
The IUPAC name of 3-chloro-3-(2,4,5-trifluorophenyl)propanenitrile (CID 174928493) is 3-chloro-3-(2,4,5-trifluorophenyl)propanenitrile.
What is the SMILES notation for 3-chloro-3-(2,4,5-trifluorophenyl)propanenitrile?
The canonical SMILES for 3-chloro-3-(2,4,5-trifluorophenyl)propanenitrile is N#CCC(Cl)c1cc(F)c(F)cc1F.
What is the InChIKey of 3-chloro-3-(2,4,5-trifluorophenyl)propanenitrile?
The InChIKey is RNSVJHCZVPQRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N/c10-6(1-2-14)5-3-8(12)9(13)4-7(5)11/h3-4,6H,1H2.
What are the key properties of 3-chloro-3-(2,4,5-trifluorophenyl)propanenitrile?
3-chloro-3-(2,4,5-trifluorophenyl)propanenitrile has a molecular weight of 219.59 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(2,4,5-trifluorophenyl)propanenitrile is sourced from PubChem (CID 174928493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).