3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile

C11H8FNO — CID 21336692

IUPAC3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C=C/O)c(F)c1
InChIInChI=1S/C11H8FNO/c12-11-7-9(8-13)4-5-10(11)3-1-2-6-14/h1-7,14H/b3-1+,6-2+
InChIKeyJMWFHPMVOOWFKO-DHWRHDBVSA-N
MW189.19 g/mol
LogP2.78
Rot. Bonds2

About 3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile

3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile (PubChem CID 21336692) has the molecular formula C11H8FNO and a molecular weight of 189.19 g/mol. Its IUPAC name is 3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile
PubChem CID21336692
Molecular FormulaC11H8FNO
Molecular Weight189.19 g/mol
Exact Mass189.06
IUPAC Name3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C=C/O)c(F)c1
InChIInChI=1S/C11H8FNO/c12-11-7-9(8-13)4-5-10(11)3-1-2-6-14/h1-7,14H/b3-1+,6-2+
InChIKeyJMWFHPMVOOWFKO-DHWRHDBVSA-N
XLogP2.78
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile
CID 165471193
(E)-2-(4-cyano-2-fluorophenyl)-N-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonylethenesulfonamide
CID 11524889
4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile
CID 11502169
methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate
CID 170500893
S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate
CID 170480115
N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide
CID 170488674
[(E)-(4-cyano-2-fluorophenyl)methylideneamino] hypochlorite
CID 89267275
3-fluoro-4-iodobenzonitrile
CID 24721521
4-cyano-2-fluorobenzenesulfonic acid
CID 58462884
4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile
CID 176520503
4-amino-3-fluorobenzonitrile;methane
CID 174516091
4-cyano-2-fluorobenzoyl fluoride
CID 11469289

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile (CID 21336692) is 3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile is N#Cc1ccc(/C=C/C=C/O)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile?
The InChIKey is JMWFHPMVOOWFKO-DHWRHDBVSA-N. The full InChI is InChI=1S/C11H8FNO/c12-11-7-9(8-13)4-5-10(11)3-1-2-6-14/h1-7,14H/b3-1+,6-2+.
What are the key properties of 3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile?
3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile has a molecular weight of 189.19 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile is sourced from PubChem (CID 21336692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).