2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid

C13H14FNO2 — CID 170464819

IUPAC2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid
SMILESCNCCC#Cc1ccc(F)c(CC(=O)O)c1
InChIInChI=1S/C13H14FNO2/c1-15-7-3-2-4-10-5-6-12(14)11(8-10)9-13(16)17/h5-6,8,15H,3,7,9H2,1H3,(H,16,17)
InChIKeyDQORCWXOJOQRNO-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.41
Rot. Bonds4

About 2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid

2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid (PubChem CID 170464819) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid
PubChem CID170464819
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid
SMILESCNCCC#Cc1ccc(F)c(CC(=O)O)c1
InChIInChI=1S/C13H14FNO2/c1-15-7-3-2-4-10-5-6-12(14)11(8-10)9-13(16)17/h5-6,8,15H,3,7,9H2,1H3,(H,16,17)
InChIKeyDQORCWXOJOQRNO-UHFFFAOYSA-N
XLogP1.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.41
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'}

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Related Compounds

2,6-difluoro-4-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464861
2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid
CID 170461264
3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464556
4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid
CID 170464379
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170464206
2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464706
1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one
CID 170464839
methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464829
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
CID 170464790
3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464553

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid (CID 170464819) is 2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid is CNCCC#Cc1ccc(F)c(CC(=O)O)c1.
What is the InChIKey of 2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid?
The InChIKey is DQORCWXOJOQRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-15-7-3-2-4-10-5-6-12(14)11(8-10)9-13(16)17/h5-6,8,15H,3,7,9H2,1H3,(H,16,17).
What are the key properties of 2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid?
2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid has a molecular weight of 235.26 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid is sourced from PubChem (CID 170464819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).