2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)propanenitrile

C12H13BrFNO2 — CID 103376499

IUPAC2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)propanenitrile
SMILESCC(C#N)(OCCCO)c1cc(Br)ccc1F
InChIInChI=1S/C12H13BrFNO2/c1-12(8-15,17-6-2-5-16)10-7-9(13)3-4-11(10)14/h3-4,7,16H,2,5-6H2,1H3
InChIKeyABSGRIHYTFWKLI-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.73
Rot. Bonds5

About 2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)propanenitrile

2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)propanenitrile (PubChem CID 103376499) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)propanenitrile.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)propanenitrile
PubChem CID103376499
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)propanenitrile
SMILESCC(C#N)(OCCCO)c1cc(Br)ccc1F
InChIInChI=1S/C12H13BrFNO2/c1-12(8-15,17-6-2-5-16)10-7-9(13)3-4-11(10)14/h3-4,7,16H,2,5-6H2,1H3
InChIKeyABSGRIHYTFWKLI-UHFFFAOYSA-N
XLogP2.73
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Bromophenyl)-4-methoxyoxane
CID 18996138
2-(3-Bromo-4-fluorophenyl)-2-methyloxetane
CID 154575257
3-(3-Bromophenyl)oxirane-2,2-dicarbonitrile
CID 22083083
3-(3-Bromophenyl)-3-hydroxypropanenitrile
CID 57608363
4-(2-Fluoro-5-bromobenzyloxy)butanol
CID 21196162
2,2-Dimethyl-3-(3-bromo-4-fluorobenzyloxy)propan-1-ol
CID 21281075
1-(3-Bromo-4-fluorophenyl)-1-cyanomethanol
CID 43436616
3-(3-Bromo-4-fluorophenyl)-3-hydroxypropanenitrile
CID 66629194
(S)-2-(5-Bromo-2-fluoro-phenyl)-propane-1,2-diol
CID 66665442
2-(5-Bromo-2-fluorophenyl)propane-1,2-diol
CID 66665443
3-(3-Bromo-2-fluorophenyl)-3-hydroxypropanenitrile
CID 66743223
3-(3-Bromo-5-fluorophenyl)-3-hydroxypropanenitrile
CID 68940532

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)propanenitrile?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)propanenitrile (CID 103376499) is 2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)propanenitrile.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)propanenitrile?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)propanenitrile is CC(C#N)(OCCCO)c1cc(Br)ccc1F.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)propanenitrile?
The InChIKey is ABSGRIHYTFWKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c1-12(8-15,17-6-2-5-16)10-7-9(13)3-4-11(10)14/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)propanenitrile?
2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)propanenitrile has a molecular weight of 302.14 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)propanenitrile is sourced from PubChem (CID 103376499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).