4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid

C12H10FNO2 — CID 170483931

IUPAC4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid
SMILESN#CCc1ccc(F)cc1C=CCC(=O)O
InChIInChI=1S/C12H10FNO2/c13-11-5-4-9(6-7-14)10(8-11)2-1-3-12(15)16/h1-2,4-5,8H,3,6H2,(H,15,16)
InChIKeyVYPVLOQTRCCMSG-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.38
Rot. Bonds4

About 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid

4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid (PubChem CID 170483931) has the molecular formula C12H10FNO2 and a molecular weight of 219.21 g/mol. Its IUPAC name is 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid.

Molecular Properties

Compound Name4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid
PubChem CID170483931
Molecular FormulaC12H10FNO2
Molecular Weight219.21 g/mol
Exact Mass219.07
IUPAC Name4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid
SMILESN#CCc1ccc(F)cc1C=CCC(=O)O
InChIInChI=1S/C12H10FNO2/c13-11-5-4-9(6-7-14)10(8-11)2-1-3-12(15)16/h1-2,4-5,8H,3,6H2,(H,15,16)
InChIKeyVYPVLOQTRCCMSG-UHFFFAOYSA-N
XLogP2.38
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enenitrile
CID 170800071
2-[2-(3-aminoprop-1-enyl)-4-fluorophenyl]acetonitrile
CID 169463897
(E)-4-(2,5-difluorophenyl)but-3-enoic acid
CID 82282110
9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate
CID 170492640
4-(3,4,5-trifluorophenyl)but-3-enoic acid
CID 170483384
4-(6-cyano-5-fluoro-3-pyridinyl)but-3-enoic acid
CID 170483507
2-but-1-enyl-1-ethyl-4-fluorobenzene
CID 162284345
4-(2-cyano-4-nitrophenyl)but-3-enoic acid
CID 170484154
2-(cyanomethyl)-5-fluorobenzonitrile
CID 45090709
4-(2,3,4-trifluorophenyl)but-3-enoic acid
CID 170483379
4-(4-amino-2-fluorophenyl)but-3-enoic acid
CID 170483256
2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid
CID 170483799

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid?
The IUPAC name of 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid (CID 170483931) is 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid.
What is the SMILES notation for 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid?
The canonical SMILES for 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid is N#CCc1ccc(F)cc1C=CCC(=O)O.
What is the InChIKey of 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid?
The InChIKey is VYPVLOQTRCCMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2/c13-11-5-4-9(6-7-14)10(8-11)2-1-3-12(15)16/h1-2,4-5,8H,3,6H2,(H,15,16).
What are the key properties of 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid?
4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid has a molecular weight of 219.21 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid is sourced from PubChem (CID 170483931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).