2-(2,5-dichloro-4-fluorophenyl)acetonitrile

C8H4Cl2FN — CID 84777673

IUPAC2-(2,5-dichloro-4-fluorophenyl)acetonitrile
SMILESN#CCc1cc(Cl)c(F)cc1Cl
InChIInChI=1S/C8H4Cl2FN/c9-6-4-8(11)7(10)3-5(6)1-2-12/h3-4H,1H2
InChIKeyOAIQPZBJRLNXQT-UHFFFAOYSA-N
MW204.03 g/mol
LogP3.20
Rot. Bonds1

About 2-(2,5-dichloro-4-fluorophenyl)acetonitrile

2-(2,5-dichloro-4-fluorophenyl)acetonitrile (PubChem CID 84777673) has the molecular formula C8H4Cl2FN and a molecular weight of 204.03 g/mol. Its IUPAC name is 2-(2,5-dichloro-4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2,5-dichloro-4-fluorophenyl)acetonitrile
PubChem CID84777673
Molecular FormulaC8H4Cl2FN
Molecular Weight204.03 g/mol
Exact Mass202.97
IUPAC Name2-(2,5-dichloro-4-fluorophenyl)acetonitrile
SMILESN#CCc1cc(Cl)c(F)cc1Cl
InChIInChI=1S/C8H4Cl2FN/c9-6-4-8(11)7(10)3-5(6)1-2-12/h3-4H,1H2
InChIKeyOAIQPZBJRLNXQT-UHFFFAOYSA-N
XLogP3.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.03
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichloro-5-fluorophenyl)acetonitrile
CID 2774021
2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile
CID 171005051
2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile
CID 171007005
2-[4-(3-chloro-4-fluorophenyl)-2-fluorophenyl]acetonitrile
CID 175670145
2-(4-chloro-6-fluoro-3-pyridinyl)acetonitrile
CID 130895640
2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile
CID 115111003
2-(6-chloro-4-fluoro-3-pyridinyl)acetonitrile
CID 119024596
2-(5-bromo-2-chloro-4-methylphenyl)acetonitrile
CID 131491590
2-(5-chloro-4-fluoro-2-pyridinyl)acetonitrile
CID 130980972
2-(4-amino-2-chloro-5-methylphenyl)acetonitrile
CID 131368499
2-(2,5-dichloro-4-pyridinyl)acetonitrile
CID 84770229
2-(2,4-dichloro-3-fluorophenyl)acetonitrile
CID 119020930

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichloro-4-fluorophenyl)acetonitrile?
The IUPAC name of 2-(2,5-dichloro-4-fluorophenyl)acetonitrile (CID 84777673) is 2-(2,5-dichloro-4-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-(2,5-dichloro-4-fluorophenyl)acetonitrile?
The canonical SMILES for 2-(2,5-dichloro-4-fluorophenyl)acetonitrile is N#CCc1cc(Cl)c(F)cc1Cl.
What is the InChIKey of 2-(2,5-dichloro-4-fluorophenyl)acetonitrile?
The InChIKey is OAIQPZBJRLNXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2FN/c9-6-4-8(11)7(10)3-5(6)1-2-12/h3-4H,1H2.
What are the key properties of 2-(2,5-dichloro-4-fluorophenyl)acetonitrile?
2-(2,5-dichloro-4-fluorophenyl)acetonitrile has a molecular weight of 204.03 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloro-4-fluorophenyl)acetonitrile is sourced from PubChem (CID 84777673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).