2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile

C9H3BrCl2F3N — CID 146676095

IUPAC2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1c(Cl)c(Br)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C9H3BrCl2F3N/c10-6-3-5(9(13,14)15)7(11)4(1-2-16)8(6)12/h3H,1H2
InChIKeyKBQIJPCXDMECCY-UHFFFAOYSA-N
MW332.93 g/mol
LogP4.84
Rot. Bonds1

About 2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile

2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 146676095) has the molecular formula C9H3BrCl2F3N and a molecular weight of 332.93 g/mol. Its IUPAC name is 2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile
PubChem CID146676095
Molecular FormulaC9H3BrCl2F3N
Molecular Weight332.93 g/mol
Exact Mass330.88
IUPAC Name2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1c(Cl)c(Br)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C9H3BrCl2F3N/c10-6-3-5(9(13,14)15)7(11)4(1-2-16)8(6)12/h3H,1H2
InChIKeyKBQIJPCXDMECCY-UHFFFAOYSA-N
XLogP4.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.93
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile 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 2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile (CID 146676095) is 2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile is N#CCc1c(Cl)c(Br)cc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is KBQIJPCXDMECCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrCl2F3N/c10-6-3-5(9(13,14)15)7(11)4(1-2-16)8(6)12/h3H,1H2.
What are the key properties of 2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile?
2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 332.93 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 146676095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).