2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile

C8H5BrFNO — CID 84793427

IUPAC2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile
SMILESN#CCc1ccc(O)c(Br)c1F
InChIInChI=1S/C8H5BrFNO/c9-7-6(12)2-1-5(3-4-11)8(7)10/h1-2,12H,3H2
InChIKeyBQXBGJRZRKMEQN-UHFFFAOYSA-N
MW230.04 g/mol
LogP2.36
Rot. Bonds1

About 2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile

2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile (PubChem CID 84793427) has the molecular formula C8H5BrFNO and a molecular weight of 230.04 g/mol. Its IUPAC name is 2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile
PubChem CID84793427
Molecular FormulaC8H5BrFNO
Molecular Weight230.04 g/mol
Exact Mass228.95
IUPAC Name2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile
SMILESN#CCc1ccc(O)c(Br)c1F
InChIInChI=1S/C8H5BrFNO/c9-7-6(12)2-1-5(3-4-11)8(7)10/h1-2,12H,3H2
InChIKeyBQXBGJRZRKMEQN-UHFFFAOYSA-N
XLogP2.36
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.04
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile?
The IUPAC name of 2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile (CID 84793427) is 2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile is N#CCc1ccc(O)c(Br)c1F.
What is the InChIKey of 2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile?
The InChIKey is BQXBGJRZRKMEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO/c9-7-6(12)2-1-5(3-4-11)8(7)10/h1-2,12H,3H2.
What are the key properties of 2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile?
2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile has a molecular weight of 230.04 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile is sourced from PubChem (CID 84793427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).