3-(3-bromophenyl)-2-fluoropropanenitrile

C9H7BrFN — CID 115036467

IUPAC3-(3-bromophenyl)-2-fluoropropanenitrile
SMILESN#CC(F)Cc1cccc(Br)c1
InChIInChI=1S/C9H7BrFN/c10-8-3-1-2-7(4-8)5-9(11)6-12/h1-4,9H,5H2
InChIKeyJKKMQHCBWKPLLZ-UHFFFAOYSA-N
MW228.06 g/mol
LogP2.85
Rot. Bonds2

About 3-(3-bromophenyl)-2-fluoropropanenitrile

3-(3-bromophenyl)-2-fluoropropanenitrile (PubChem CID 115036467) has the molecular formula C9H7BrFN and a molecular weight of 228.06 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-fluoropropanenitrile.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-fluoropropanenitrile
PubChem CID115036467
Molecular FormulaC9H7BrFN
Molecular Weight228.06 g/mol
Exact Mass226.97
IUPAC Name3-(3-bromophenyl)-2-fluoropropanenitrile
SMILESN#CC(F)Cc1cccc(Br)c1
InChIInChI=1S/C9H7BrFN/c10-8-3-1-2-7(4-8)5-9(11)6-12/h1-4,9H,5H2
InChIKeyJKKMQHCBWKPLLZ-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-fluoropropanenitrile?
The IUPAC name of 3-(3-bromophenyl)-2-fluoropropanenitrile (CID 115036467) is 3-(3-bromophenyl)-2-fluoropropanenitrile.
What is the SMILES notation for 3-(3-bromophenyl)-2-fluoropropanenitrile?
The canonical SMILES for 3-(3-bromophenyl)-2-fluoropropanenitrile is N#CC(F)Cc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-2-fluoropropanenitrile?
The InChIKey is JKKMQHCBWKPLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN/c10-8-3-1-2-7(4-8)5-9(11)6-12/h1-4,9H,5H2.
What are the key properties of 3-(3-bromophenyl)-2-fluoropropanenitrile?
3-(3-bromophenyl)-2-fluoropropanenitrile has a molecular weight of 228.06 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-fluoropropanenitrile is sourced from PubChem (CID 115036467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).