3-bromo-5-fluoro-2-(1-hydroxyethyl)benzonitrile

C9H7BrFNO — CID 171064500

IUPAC3-bromo-5-fluoro-2-(1-hydroxyethyl)benzonitrile
SMILESCC(O)c1c(Br)cc(F)cc1C#N
InChIInChI=1S/C9H7BrFNO/c1-5(13)9-6(4-12)2-7(11)3-8(9)10/h2-3,5,13H,1H3
InChIKeyUJFILPVOMWPEKA-UHFFFAOYSA-N
MW244.06 g/mol
LogP2.51
Rot. Bonds1

About 3-bromo-5-fluoro-2-(1-hydroxyethyl)benzonitrile

3-bromo-5-fluoro-2-(1-hydroxyethyl)benzonitrile (PubChem CID 171064500) has the molecular formula C9H7BrFNO and a molecular weight of 244.06 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-(1-hydroxyethyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-(1-hydroxyethyl)benzonitrile
PubChem CID171064500
Molecular FormulaC9H7BrFNO
Molecular Weight244.06 g/mol
Exact Mass242.97
IUPAC Name3-bromo-5-fluoro-2-(1-hydroxyethyl)benzonitrile
SMILESCC(O)c1c(Br)cc(F)cc1C#N
InChIInChI=1S/C9H7BrFNO/c1-5(13)9-6(4-12)2-7(11)3-8(9)10/h2-3,5,13H,1H3
InChIKeyUJFILPVOMWPEKA-UHFFFAOYSA-N
XLogP2.51
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.06
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-fluoro-2-hydroxybenzonitrile
CID 23148942
2-bromo-6-cyano-4-fluorobenzoic acid
CID 119007082
1-(3-bromo-2,5-difluorophenyl)ethanol
CID 14621022
3-bromo-2-ethoxy-5-fluorobenzonitrile
CID 100584557
2-bromo-4-fluoro-6-(1-hydroxyethyl)phenol
CID 84698226
1-(3-bromo-5-fluoro-2-methylphenyl)ethanol
CID 84696341
2,3,5-trifluorobenzonitrile
CID 2776998
(1S)-1-(4-fluoro-2,6-dimethylphenyl)ethanol
CID 106880220
4,5-dibromo-2-fluorobenzonitrile
CID 118846547
3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile
CID 130062616
4-bromo-2-fluoro-5-methylbenzonitrile
CID 34175419
1-bromo-2-(1-bromoethyl)-3,5-difluorobenzene
CID 156856263

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-2-(1-hydroxyethyl)benzonitrile?
The IUPAC name of 3-bromo-5-fluoro-2-(1-hydroxyethyl)benzonitrile (CID 171064500) is 3-bromo-5-fluoro-2-(1-hydroxyethyl)benzonitrile.
What is the SMILES notation for 3-bromo-5-fluoro-2-(1-hydroxyethyl)benzonitrile?
The canonical SMILES for 3-bromo-5-fluoro-2-(1-hydroxyethyl)benzonitrile is CC(O)c1c(Br)cc(F)cc1C#N.
What is the InChIKey of 3-bromo-5-fluoro-2-(1-hydroxyethyl)benzonitrile?
The InChIKey is UJFILPVOMWPEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO/c1-5(13)9-6(4-12)2-7(11)3-8(9)10/h2-3,5,13H,1H3.
What are the key properties of 3-bromo-5-fluoro-2-(1-hydroxyethyl)benzonitrile?
3-bromo-5-fluoro-2-(1-hydroxyethyl)benzonitrile has a molecular weight of 244.06 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-2-(1-hydroxyethyl)benzonitrile is sourced from PubChem (CID 171064500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).