5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile

C10H9BrFNO2 — CID 171859989

IUPAC5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile
SMILESN#Cc1cc(C(O)C(O)CBr)ccc1F
InChIInChI=1S/C10H9BrFNO2/c11-4-9(14)10(15)6-1-2-8(12)7(3-6)5-13/h1-3,9-10,14-15H,4H2
InChIKeySPSBVJPOLNGAID-UHFFFAOYSA-N
MW274.09 g/mol
LogP1.49
Rot. Bonds3

About 5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile

5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile (PubChem CID 171859989) has the molecular formula C10H9BrFNO2 and a molecular weight of 274.09 g/mol. Its IUPAC name is 5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile
PubChem CID171859989
Molecular FormulaC10H9BrFNO2
Molecular Weight274.09 g/mol
Exact Mass272.98
IUPAC Name5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile
SMILESN#Cc1cc(C(O)C(O)CBr)ccc1F
InChIInChI=1S/C10H9BrFNO2/c11-4-9(14)10(15)6-1-2-8(12)7(3-6)5-13/h1-3,9-10,14-15H,4H2
InChIKeySPSBVJPOLNGAID-UHFFFAOYSA-N
XLogP1.49
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile
CID 171892016
3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol
CID 171859509
5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile
CID 107936451
methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171864069
3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860512
5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile
CID 129391933
5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
CID 55265325
4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde
CID 171859899
5-(1-amino-2-oxopropyl)-2-fluorobenzonitrile
CID 55296121
5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171881743
5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride
CID 171211000
5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile
CID 171859635

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile?
The IUPAC name of 5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile (CID 171859989) is 5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile is N#Cc1cc(C(O)C(O)CBr)ccc1F.
What is the InChIKey of 5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile?
The InChIKey is SPSBVJPOLNGAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO2/c11-4-9(14)10(15)6-1-2-8(12)7(3-6)5-13/h1-3,9-10,14-15H,4H2.
What are the key properties of 5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile?
5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile has a molecular weight of 274.09 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile is sourced from PubChem (CID 171859989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).