methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate

C12H10FNO2 — CID 170500893

IUPACmethyl 4-(4-cyano-2-fluorophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(C#N)cc1F
InChIInChI=1S/C12H10FNO2/c1-16-12(15)4-2-3-10-6-5-9(8-14)7-11(10)13/h2-3,5-7H,4H2,1H3
InChIKeyPKIJFFKRNKETKH-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.27
Rot. Bonds3

About methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate

methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate (PubChem CID 170500893) has the molecular formula C12H10FNO2 and a molecular weight of 219.21 g/mol. Its IUPAC name is methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(4-cyano-2-fluorophenyl)but-3-enoate
PubChem CID170500893
Molecular FormulaC12H10FNO2
Molecular Weight219.21 g/mol
Exact Mass219.07
IUPAC Namemethyl 4-(4-cyano-2-fluorophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(C#N)cc1F
InChIInChI=1S/C12H10FNO2/c1-16-12(15)4-2-3-10-6-5-9(8-14)7-11(10)13/h2-3,5-7H,4H2,1H3
InChIKeyPKIJFFKRNKETKH-UHFFFAOYSA-N
XLogP2.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (E)-4-(2,4-difluorophenyl)but-3-enoate
CID 165430996
methyl 4-(2-amino-5-cyanophenyl)but-3-enoate
CID 170500841
N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide
CID 170488674
methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate
CID 170501540
S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate
CID 170480115
methyl 4-(4-cyano-2-pyridinyl)but-3-enoate
CID 170500535
4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile
CID 165471193
ethyl 4-(2,4-difluorophenyl)but-3-enoate
CID 170795691
methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate
CID 170500761
methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
CID 170501542
3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile
CID 21336692
(E)-2-(4-cyano-2-fluorophenyl)-N-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonylethenesulfonamide
CID 11524889

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate?
The IUPAC name of methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate (CID 170500893) is methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate?
The canonical SMILES for methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate is COC(=O)CC=Cc1ccc(C#N)cc1F.
What is the InChIKey of methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate?
The InChIKey is PKIJFFKRNKETKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2/c1-16-12(15)4-2-3-10-6-5-9(8-14)7-11(10)13/h2-3,5-7H,4H2,1H3.
What are the key properties of methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate?
methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate has a molecular weight of 219.21 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate is sourced from PubChem (CID 170500893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).