3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid

C12H12FNO2 — CID 170464556

IUPAC3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid
SMILESCNCCC#Cc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C12H12FNO2/c1-14-5-3-2-4-9-6-10(12(15)16)8-11(13)7-9/h6-8,14H,3,5H2,1H3,(H,15,16)
InChIKeyBKGDRVPVFSSWOO-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.48
Rot. Bonds3

About 3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid

3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid (PubChem CID 170464556) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid
PubChem CID170464556
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid
SMILESCNCCC#Cc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C12H12FNO2/c1-14-5-3-2-4-9-6-10(12(15)16)8-11(13)7-9/h6-8,14H,3,5H2,1H3,(H,15,16)
InChIKeyBKGDRVPVFSSWOO-UHFFFAOYSA-N
XLogP1.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464553
3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464891
2,6-difluoro-4-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464861
4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
CID 170464812
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170465149
2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464706
2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid
CID 170464819
4-(2,6-difluoro-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465388
1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170464206
4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid
CID 170464379
methyl 5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170464733
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid (CID 170464556) is 3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid is CNCCC#Cc1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid?
The InChIKey is BKGDRVPVFSSWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-14-5-3-2-4-9-6-10(12(15)16)8-11(13)7-9/h6-8,14H,3,5H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid?
3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid has a molecular weight of 221.23 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid is sourced from PubChem (CID 170464556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).