5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile

C11H11BrFNO2 — CID 171892016

IUPAC5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile
SMILESN#Cc1cc(C(O)C(O)CCBr)ccc1F
InChIInChI=1S/C11H11BrFNO2/c12-4-3-10(15)11(16)7-1-2-9(13)8(5-7)6-14/h1-2,5,10-11,15-16H,3-4H2
InChIKeyZRQFROLXMPAPLT-UHFFFAOYSA-N
MW288.12 g/mol
LogP1.88
Rot. Bonds4

About 5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile

5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile (PubChem CID 171892016) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is 5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile
PubChem CID171892016
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Name5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile
SMILESN#Cc1cc(C(O)C(O)CCBr)ccc1F
InChIInChI=1S/C11H11BrFNO2/c12-4-3-10(15)11(16)7-1-2-9(13)8(5-7)6-14/h1-2,5,10-11,15-16H,3-4H2
InChIKeyZRQFROLXMPAPLT-UHFFFAOYSA-N
XLogP1.88
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 51.88
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-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile
CID 171859989
4-(4-bromo-1,2-dihydroxybutyl)benzonitrile
CID 171891735
5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile
CID 107936451
4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile
CID 171881285
methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171864069
5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171881743
5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride
CID 171211000
2-(4-bromo-1,2-dihydroxybutyl)-4-methylbenzonitrile
CID 171892072
5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile
CID 129391933
4-bromo-1-naphthalen-2-ylbutane-1,2-diol
CID 171892195
5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
CID 55265325
5-(1-aminobutyl)-2-fluorobenzonitrile
CID 55295759

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile?
The IUPAC name of 5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile (CID 171892016) is 5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile is N#Cc1cc(C(O)C(O)CCBr)ccc1F.
What is the InChIKey of 5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile?
The InChIKey is ZRQFROLXMPAPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c12-4-3-10(15)11(16)7-1-2-9(13)8(5-7)6-14/h1-2,5,10-11,15-16H,3-4H2.
What are the key properties of 5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile?
5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile has a molecular weight of 288.12 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile is sourced from PubChem (CID 171892016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).