4-(4-ethoxy-2-fluorophenyl)but-3-enenitrile

C12H12FNO — CID 170799973

IUPAC4-(4-ethoxy-2-fluorophenyl)but-3-enenitrile
SMILESCCOc1ccc(C=CCC#N)c(F)c1
InChIInChI=1S/C12H12FNO/c1-2-15-11-7-6-10(12(13)9-11)5-3-4-8-14/h3,5-7,9H,2,4H2,1H3
InChIKeyZZHWXTKMJVMDKF-UHFFFAOYSA-N
MW205.23 g/mol
LogP3.15
Rot. Bonds4

About 4-(4-ethoxy-2-fluorophenyl)but-3-enenitrile

4-(4-ethoxy-2-fluorophenyl)but-3-enenitrile (PubChem CID 170799973) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 4-(4-ethoxy-2-fluorophenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(4-ethoxy-2-fluorophenyl)but-3-enenitrile
PubChem CID170799973
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name4-(4-ethoxy-2-fluorophenyl)but-3-enenitrile
SMILESCCOc1ccc(C=CCC#N)c(F)c1
InChIInChI=1S/C12H12FNO/c1-2-15-11-7-6-10(12(13)9-11)5-3-4-8-14/h3,5-7,9H,2,4H2,1H3
InChIKeyZZHWXTKMJVMDKF-UHFFFAOYSA-N
XLogP3.15
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-ethoxy-2-fluorophenyl)prop-2-en-1-amine
CID 169463810
4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol
CID 170478614
4-(2,4,5-trifluorophenyl)but-3-enenitrile
CID 170799476
2-(4-ethoxy-2-fluorophenyl)acetonitrile
CID 84767796
4-(2-ethoxyphenyl)but-3-enenitrile
CID 170799590
4-(2-bromo-4-fluorophenyl)but-3-enenitrile
CID 170800735
4-(5-chloro-2-fluorophenyl)but-3-enenitrile
CID 170799230
3-(2,5-diethoxyphenyl)prop-2-enenitrile
CID 54371745
4-ethoxy-2-fluoro-N-methylaniline
CID 68515674
2-(4-ethoxy-2,6-difluorophenyl)acetonitrile
CID 46737617
4-(2-hydroxy-5-methoxyphenyl)but-3-enenitrile
CID 170799520
4-(5-fluoro-2-formylphenyl)but-3-enenitrile
CID 170799544

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-2-fluorophenyl)but-3-enenitrile?
The IUPAC name of 4-(4-ethoxy-2-fluorophenyl)but-3-enenitrile (CID 170799973) is 4-(4-ethoxy-2-fluorophenyl)but-3-enenitrile.
What is the SMILES notation for 4-(4-ethoxy-2-fluorophenyl)but-3-enenitrile?
The canonical SMILES for 4-(4-ethoxy-2-fluorophenyl)but-3-enenitrile is CCOc1ccc(C=CCC#N)c(F)c1.
What is the InChIKey of 4-(4-ethoxy-2-fluorophenyl)but-3-enenitrile?
The InChIKey is ZZHWXTKMJVMDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO/c1-2-15-11-7-6-10(12(13)9-11)5-3-4-8-14/h3,5-7,9H,2,4H2,1H3.
What are the key properties of 4-(4-ethoxy-2-fluorophenyl)but-3-enenitrile?
4-(4-ethoxy-2-fluorophenyl)but-3-enenitrile has a molecular weight of 205.23 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2-fluorophenyl)but-3-enenitrile is sourced from PubChem (CID 170799973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).