2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile

C11H10FNO — CID 18009111

IUPAC2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile
SMILESC=CCC(O)c1ccc(C#N)c(F)c1
InChIInChI=1S/C11H10FNO/c1-2-3-11(14)8-4-5-9(7-13)10(12)6-8/h2,4-6,11,14H,1,3H2
InChIKeyIDYBRJRHMGCXMC-UHFFFAOYSA-N
MW191.20 g/mol
LogP2.31
Rot. Bonds3

About 2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile

2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile (PubChem CID 18009111) has the molecular formula C11H10FNO and a molecular weight of 191.20 g/mol. Its IUPAC name is 2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile
PubChem CID18009111
Molecular FormulaC11H10FNO
Molecular Weight191.20 g/mol
Exact Mass191.07
IUPAC Name2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile
SMILESC=CCC(O)c1ccc(C#N)c(F)c1
InChIInChI=1S/C11H10FNO/c1-2-3-11(14)8-4-5-9(7-13)10(12)6-8/h2,4-6,11,14H,1,3H2
InChIKeyIDYBRJRHMGCXMC-UHFFFAOYSA-N
XLogP2.31
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-fluoro-4-methylphenyl)but-3-en-1-ol
CID 26595281
(1R)-1-(3-chloro-4-fluorophenyl)but-3-en-1-ol
CID 95011857
3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823998
2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
2-fluoro-4-[hydroxy(pyridin-4-yl)methyl]benzonitrile
CID 156870865
4-(1-aminopropyl)-2-fluorobenzonitrile
CID 55283000
1-[3-(difluoromethyl)phenyl]but-3-en-1-ol
CID 115527625
2-amino-2-(4-cyano-3-fluorophenyl)acetic acid
CID 55297389
4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile
CID 115914520
2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile
CID 103930722
4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile
CID 131168219
1-(4-chloro-3-methylphenyl)but-3-en-1-ol
CID 2757692

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile?
The IUPAC name of 2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile (CID 18009111) is 2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile is C=CCC(O)c1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile?
The InChIKey is IDYBRJRHMGCXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO/c1-2-3-11(14)8-4-5-9(7-13)10(12)6-8/h2,4-6,11,14H,1,3H2.
What are the key properties of 2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile?
2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile has a molecular weight of 191.20 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile is sourced from PubChem (CID 18009111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).