2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid

C12H14FNO2 — CID 170487423

IUPAC2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid
SMILESNCCC=Cc1cc(CC(=O)O)ccc1F
InChIInChI=1S/C12H14FNO2/c13-11-5-4-9(8-12(15)16)7-10(11)3-1-2-6-14/h1,3-5,7H,2,6,8,14H2,(H,15,16)
InChIKeyGBLUYMXNNZCDQK-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.81
Rot. Bonds5

About 2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid

2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid (PubChem CID 170487423) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid
PubChem CID170487423
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid
SMILESNCCC=Cc1cc(CC(=O)O)ccc1F
InChIInChI=1S/C12H14FNO2/c13-11-5-4-9(8-12(15)16)7-10(11)3-1-2-6-14/h1,3-5,7H,2,6,8,14H2,(H,15,16)
InChIKeyGBLUYMXNNZCDQK-UHFFFAOYSA-N
XLogP1.81
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid
CID 169457720
2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid
CID 170487768
4-[5-(aminomethyl)-2-fluorophenyl]but-3-ene-1-thiol
CID 170478319
2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid
CID 170498007
4-(2,4,5-trifluorophenyl)but-3-en-1-amine
CID 170486760
4-[2-fluoro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170487409
(E)-4-(2,5-difluorophenyl)but-3-enoic acid
CID 82282110
[3-(4-chlorobut-1-enyl)-4-fluorophenyl]methanol
CID 170499033
3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol
CID 169455152
2-(4-aminobut-1-enyl)-5-chlorobenzoic acid
CID 170487176
2-(4-aminobut-1-enyl)-6-fluorobenzoic acid
CID 170487172
2-[4-(6-aminohex-1-enyl)phenyl]acetic acid
CID 54019065

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid (CID 170487423) is 2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid is NCCC=Cc1cc(CC(=O)O)ccc1F.
What is the InChIKey of 2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid?
The InChIKey is GBLUYMXNNZCDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c13-11-5-4-9(8-12(15)16)7-10(11)3-1-2-6-14/h1,3-5,7H,2,6,8,14H2,(H,15,16).
What are the key properties of 2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid?
2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid has a molecular weight of 223.25 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid is sourced from PubChem (CID 170487423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).