2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid

C11H8FNO3 — CID 170473305

IUPAC2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid
SMILESNC(=O)CC#Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C11H8FNO3/c12-8-4-5-9(11(15)16)7(6-8)2-1-3-10(13)14/h4-6H,3H2,(H2,13,14)(H,15,16)
InChIKeyLDGAOFQABGWROK-UHFFFAOYSA-N
MW221.19 g/mol
LogP0.75
Rot. Bonds2

About 2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid

2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid (PubChem CID 170473305) has the molecular formula C11H8FNO3 and a molecular weight of 221.19 g/mol. Its IUPAC name is 2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid
PubChem CID170473305
Molecular FormulaC11H8FNO3
Molecular Weight221.19 g/mol
Exact Mass221.05
IUPAC Name2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid
SMILESNC(=O)CC#Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C11H8FNO3/c12-8-4-5-9(11(15)16)7(6-8)2-1-3-10(13)14/h4-6H,3H2,(H2,13,14)(H,15,16)
InChIKeyLDGAOFQABGWROK-UHFFFAOYSA-N
XLogP0.75
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid
CID 170473940
5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid
CID 170474174
4-(4-fluoro-2-formylphenyl)but-3-ynamide
CID 170472912
4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide
CID 170472913
N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60821465
5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid
CID 170473449
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(azocan-1-yl)methanone
CID 60822124
[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
CID 54921940
2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid
CID 170471544
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-fluorobenzamide
CID 106098217
4-(2-fluoro-5-methoxyphenyl)but-3-ynamide
CID 170472901
2-(3-aminoprop-1-ynyl)-N-butan-2-yl-4-fluorobenzamide
CID 60821035

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid?
The IUPAC name of 2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid (CID 170473305) is 2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid?
The canonical SMILES for 2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid is NC(=O)CC#Cc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid?
The InChIKey is LDGAOFQABGWROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3/c12-8-4-5-9(11(15)16)7(6-8)2-1-3-10(13)14/h4-6H,3H2,(H2,13,14)(H,15,16).
What are the key properties of 2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid?
2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid has a molecular weight of 221.19 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid is sourced from PubChem (CID 170473305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).