2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile

C12H12FNO — CID 170476934

IUPAC2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile
SMILESN#CCc1ccc(F)c(C=CCCO)c1
InChIInChI=1S/C12H12FNO/c13-12-5-4-10(6-7-14)9-11(12)3-1-2-8-15/h1,3-5,9,15H,2,6,8H2
InChIKeyCOXQUAJGMCEALE-UHFFFAOYSA-N
MW205.23 g/mol
LogP2.29
Rot. Bonds4

About 2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile

2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile (PubChem CID 170476934) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile
PubChem CID170476934
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile
SMILESN#CCc1ccc(F)c(C=CCCO)c1
InChIInChI=1S/C12H12FNO/c13-12-5-4-10(6-7-14)9-11(12)3-1-2-8-15/h1,3-5,9,15H,2,6,8H2
InChIKeyCOXQUAJGMCEALE-UHFFFAOYSA-N
XLogP2.29
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(4-chlorobut-1-enyl)-4-fluorophenyl]methanol
CID 170499033
2-fluoro-5-(4-hydroxybut-1-enyl)benzaldehyde
CID 170476436
2-fluoro-6-(4-hydroxybut-1-enyl)benzonitrile
CID 170476567
4-(5-chloro-2-fluorophenyl)but-3-enenitrile
CID 170799230
2-fluoro-5-(4-hydroxybut-1-enyl)phenol
CID 170476152
2-fluoro-6-(4-hydroxybut-1-enyl)phenol
CID 170476150
2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid
CID 170487423
4-[5-(aminomethyl)-2-fluorophenyl]but-3-ene-1-thiol
CID 170478319
4-(2-amino-4,5-difluorophenyl)but-3-en-1-ol
CID 170476602
2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile
CID 169459398
2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile
CID 170486977
3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid
CID 175670670

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile (CID 170476934) is 2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile is N#CCc1ccc(F)c(C=CCCO)c1.
What is the InChIKey of 2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile?
The InChIKey is COXQUAJGMCEALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO/c13-12-5-4-10(6-7-14)9-11(12)3-1-2-8-15/h1,3-5,9,15H,2,6,8H2.
What are the key properties of 2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile?
2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile has a molecular weight of 205.23 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile is sourced from PubChem (CID 170476934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).