3-(4-aminobut-1-enyl)-5-fluorobenzoic acid

C11H12FNO2 — CID 170487170

IUPAC3-(4-aminobut-1-enyl)-5-fluorobenzoic acid
SMILESNCCC=Cc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C11H12FNO2/c12-10-6-8(3-1-2-4-13)5-9(7-10)11(14)15/h1,3,5-7H,2,4,13H2,(H,14,15)
InChIKeyHRXCJXXOTNDMCH-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.89
Rot. Bonds4

About 3-(4-aminobut-1-enyl)-5-fluorobenzoic acid

3-(4-aminobut-1-enyl)-5-fluorobenzoic acid (PubChem CID 170487170) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 3-(4-aminobut-1-enyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(4-aminobut-1-enyl)-5-fluorobenzoic acid
PubChem CID170487170
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name3-(4-aminobut-1-enyl)-5-fluorobenzoic acid
SMILESNCCC=Cc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C11H12FNO2/c12-10-6-8(3-1-2-4-13)5-9(7-10)11(14)15/h1,3,5-7H,2,4,13H2,(H,14,15)
InChIKeyHRXCJXXOTNDMCH-UHFFFAOYSA-N
XLogP1.89
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-aminobut-1-enyl)-5-bromobenzoic acid
CID 170487995
4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde
CID 170487241
3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170500039
3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid
CID 170476796
4-(4-fluorophenyl)but-3-en-1-amine
CID 56986139
2-(4-aminobut-1-enyl)-6-fluorobenzoic acid
CID 170487172
2-(4-aminobut-1-enyl)terephthalic acid
CID 170487722
(E)-3-(3,5-difluorophenyl)prop-2-en-1-amine
CID 82668283
(E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid
CID 170487446
2-(4-aminobut-1-enyl)-3-fluoropyridine-4-carboxylic acid
CID 170487315
5-(4-aminobut-1-enyl)pyridine-3-carbohydrazide
CID 170487393
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorobenzoic acid
CID 170806590

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobut-1-enyl)-5-fluorobenzoic acid?
The IUPAC name of 3-(4-aminobut-1-enyl)-5-fluorobenzoic acid (CID 170487170) is 3-(4-aminobut-1-enyl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(4-aminobut-1-enyl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(4-aminobut-1-enyl)-5-fluorobenzoic acid is NCCC=Cc1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-(4-aminobut-1-enyl)-5-fluorobenzoic acid?
The InChIKey is HRXCJXXOTNDMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c12-10-6-8(3-1-2-4-13)5-9(7-10)11(14)15/h1,3,5-7H,2,4,13H2,(H,14,15).
What are the key properties of 3-(4-aminobut-1-enyl)-5-fluorobenzoic acid?
3-(4-aminobut-1-enyl)-5-fluorobenzoic acid has a molecular weight of 209.22 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobut-1-enyl)-5-fluorobenzoic acid is sourced from PubChem (CID 170487170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).