4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile

C11H4BrClFN3 — CID 118142117

IUPAC4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc(Cl)ncc2Br)cc1F
InChIInChI=1S/C11H4BrClFN3/c12-8-5-16-11(13)17-10(8)6-1-2-7(4-15)9(14)3-6/h1-3,5H
InChIKeyPJQZQQSKVKCQTI-UHFFFAOYSA-N
MW312.53 g/mol
LogP3.57
Rot. Bonds1

About 4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile

4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile (PubChem CID 118142117) has the molecular formula C11H4BrClFN3 and a molecular weight of 312.53 g/mol. Its IUPAC name is 4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile
PubChem CID118142117
Molecular FormulaC11H4BrClFN3
Molecular Weight312.53 g/mol
Exact Mass310.93
IUPAC Name4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc(Cl)ncc2Br)cc1F
InChIInChI=1S/C11H4BrClFN3/c12-8-5-16-11(13)17-10(8)6-1-2-7(4-15)9(14)3-6/h1-3,5H
InChIKeyPJQZQQSKVKCQTI-UHFFFAOYSA-N
XLogP3.57
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-chloropyrazin-2-yl)-2-fluorobenzonitrile
CID 135293596
5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile
CID 138576557
2-chloro-4-(3-chloro-4-fluorophenyl)-5-fluoropyrimidine
CID 86219997
4-[2-chloro-6-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 118142084
5-bromo-2-chloro-4-(6-methoxy-3-pyridinyl)pyrimidine
CID 134854260
4,5-dibromo-2-fluorobenzonitrile
CID 118846547
4-[6-(dimethylamino)pyrazin-2-yl]-2-fluorobenzonitrile
CID 135293574
5-(2-chloropyrimidin-4-yl)-2-fluorobenzonitrile
CID 24901883
2-chloro-5-fluoro-4-(3-fluoro-4-methoxyphenyl)pyrimidine
CID 79079653
4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
CID 80883103
2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile
CID 169103121
4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile
CID 176622319

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile?
The IUPAC name of 4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile (CID 118142117) is 4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile is N#Cc1ccc(-c2nc(Cl)ncc2Br)cc1F.
What is the InChIKey of 4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile?
The InChIKey is PJQZQQSKVKCQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4BrClFN3/c12-8-5-16-11(13)17-10(8)6-1-2-7(4-15)9(14)3-6/h1-3,5H.
What are the key properties of 4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile?
4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile has a molecular weight of 312.53 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 118142117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).