3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile

C9H6BrClFN — CID 84807102

IUPAC3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile
SMILESN#CCCc1cc(Cl)c(Br)cc1F
InChIInChI=1S/C9H6BrClFN/c10-7-5-9(12)6(2-1-3-13)4-8(7)11/h4-5H,1-2H2
InChIKeyOJFIEBYEKLFNIR-UHFFFAOYSA-N
MW262.51 g/mol
LogP3.70
Rot. Bonds2

About 3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile

3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile (PubChem CID 84807102) has the molecular formula C9H6BrClFN and a molecular weight of 262.51 g/mol. Its IUPAC name is 3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile
PubChem CID84807102
Molecular FormulaC9H6BrClFN
Molecular Weight262.51 g/mol
Exact Mass260.94
IUPAC Name3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile
SMILESN#CCCc1cc(Cl)c(Br)cc1F
InChIInChI=1S/C9H6BrClFN/c10-7-5-9(12)6(2-1-3-13)4-8(7)11/h4-5H,1-2H2
InChIKeyOJFIEBYEKLFNIR-UHFFFAOYSA-N
XLogP3.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.51
LogP ≤ 53.70
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

3-(4-bromo-2,5-difluorophenyl)propanenitrile
CID 84802994
3-(5-chloro-2-fluorophenyl)propanenitrile
CID 82468446
3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile
CID 84805684
4-(4-bromo-5-chloro-2-fluorophenyl)butanoic acid
CID 105399208
3-(2-bromo-5-fluorophenyl)propanenitrile
CID 53434281
1-(4-bromo-5-chloro-2-fluorophenyl)propan-2-one
CID 84807670
5-(4-bromo-5-chloro-2-fluorophenyl)-N-methylpentan-1-amine
CID 105400371
1-bromo-2-chloro-4,5-difluorobenzene
CID 2773255
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanenitrile
CID 84805686
6-(4-bromo-5-chloro-2-fluorophenyl)-N-propylhexan-1-amine
CID 105400378
5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine
CID 105400369
5-(4-bromo-5-chloro-2-fluorophenyl)-3-methyl-N-propan-2-ylpentan-1-amine
CID 105400317

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile?
The IUPAC name of 3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile (CID 84807102) is 3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile.
What is the SMILES notation for 3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile?
The canonical SMILES for 3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile is N#CCCc1cc(Cl)c(Br)cc1F.
What is the InChIKey of 3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile?
The InChIKey is OJFIEBYEKLFNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClFN/c10-7-5-9(12)6(2-1-3-13)4-8(7)11/h4-5H,1-2H2.
What are the key properties of 3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile?
3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile has a molecular weight of 262.51 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile is sourced from PubChem (CID 84807102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).