4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile

C11H10FNO3 — CID 171900883

IUPAC4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc(C=O)c(F)c1
InChIInChI=1S/C11H10FNO3/c12-9-5-7(1-2-8(9)6-14)11(16)10(15)3-4-13/h1-2,5-6,10-11,15-16H,3H2
InChIKeyZHFTVSBCOGDOAJ-UHFFFAOYSA-N
MW223.20 g/mol
LogP0.95
Rot. Bonds4

About 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile

4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile (PubChem CID 171900883) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile
PubChem CID171900883
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc(C=O)c(F)c1
InChIInChI=1S/C11H10FNO3/c12-9-5-7(1-2-8(9)6-14)11(16)10(15)3-4-13/h1-2,5-6,10-11,15-16H,3H2
InChIKeyZHFTVSBCOGDOAJ-UHFFFAOYSA-N
XLogP0.95
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170817775
4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde
CID 171859899
methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
CID 171895507
4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900873
4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900738
4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900878
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
4-(3-formyl-4-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901883
4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171900834
4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile
CID 171900790
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile
CID 171901708

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile (CID 171900883) is 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1ccc(C=O)c(F)c1.
What is the InChIKey of 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile?
The InChIKey is ZHFTVSBCOGDOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c12-9-5-7(1-2-8(9)6-14)11(16)10(15)3-4-13/h1-2,5-6,10-11,15-16H,3H2.
What are the key properties of 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile?
4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile has a molecular weight of 223.20 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171900883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).