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

C9H7BrFN — CID 53434281

IUPAC3-(2-bromo-5-fluorophenyl)propanenitrile
SMILESN#CCCc1cc(F)ccc1Br
InChIInChI=1S/C9H7BrFN/c10-9-4-3-8(11)6-7(9)2-1-5-12/h3-4,6H,1-2H2
InChIKeyMHRZJHBHYINIOX-UHFFFAOYSA-N
MW228.06 g/mol
LogP3.04
Rot. Bonds2

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

3-(2-bromo-5-fluorophenyl)propanenitrile (PubChem CID 53434281) has the molecular formula C9H7BrFN and a molecular weight of 228.06 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenyl)propanenitrile
PubChem CID53434281
Molecular FormulaC9H7BrFN
Molecular Weight228.06 g/mol
Exact Mass226.97
IUPAC Name3-(2-bromo-5-fluorophenyl)propanenitrile
SMILESN#CCCc1cc(F)ccc1Br
InChIInChI=1S/C9H7BrFN/c10-9-4-3-8(11)6-7(9)2-1-5-12/h3-4,6H,1-2H2
InChIKeyMHRZJHBHYINIOX-UHFFFAOYSA-N
XLogP3.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(5-fluoro-2-hydroxyphenyl)propanenitrile
CID 130883570
1-bromo-4-fluoro-2-(2-iodoethyl)benzene
CID 129177229
3-(2-bromo-5-fluorophenyl)propanal
CID 53434280
3-(4-bromo-2,5-difluorophenyl)propanenitrile
CID 84802994
3-[2-(difluoromethoxy)-5-fluorophenyl]propanenitrile
CID 118848555
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanenitrile
CID 84805686
O-[2-(2-bromo-5-fluorophenyl)ethyl]hydroxylamine
CID 117339724
3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile
CID 61016435
3-(2,4-dibromophenyl)propanenitrile
CID 130849620
3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile
CID 84805684
1-(2-bromo-5-fluorophenyl)-N-methylmethanamine;hydrochloride
CID 86811714
3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile
CID 84807102

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenyl)propanenitrile?
The IUPAC name of 3-(2-bromo-5-fluorophenyl)propanenitrile (CID 53434281) is 3-(2-bromo-5-fluorophenyl)propanenitrile.
What is the SMILES notation for 3-(2-bromo-5-fluorophenyl)propanenitrile?
The canonical SMILES for 3-(2-bromo-5-fluorophenyl)propanenitrile is N#CCCc1cc(F)ccc1Br.
What is the InChIKey of 3-(2-bromo-5-fluorophenyl)propanenitrile?
The InChIKey is MHRZJHBHYINIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN/c10-9-4-3-8(11)6-7(9)2-1-5-12/h3-4,6H,1-2H2.
What are the key properties of 3-(2-bromo-5-fluorophenyl)propanenitrile?
3-(2-bromo-5-fluorophenyl)propanenitrile has a molecular weight of 228.06 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenyl)propanenitrile is sourced from PubChem (CID 53434281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).