3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid

C15H18FNO2 — CID 106178055

IUPAC3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CNCCC2=CCCC2)c1
InChIInChI=1S/C15H18FNO2/c16-14-6-5-12(15(18)19)9-13(14)10-17-8-7-11-3-1-2-4-11/h3,5-6,9,17H,1-2,4,7-8,10H2,(H,18,19)
InChIKeyDWEXOZVBRXPSPG-UHFFFAOYSA-N
MW263.31 g/mol
LogP3.11
Rot. Bonds6

About 3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid

3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid (PubChem CID 106178055) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is 3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid
PubChem CID106178055
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CNCCC2=CCCC2)c1
InChIInChI=1S/C15H18FNO2/c16-14-6-5-12(15(18)19)9-13(14)10-17-8-7-11-3-1-2-4-11/h3,5-6,9,17H,1-2,4,7-8,10H2,(H,18,19)
InChIKeyDWEXOZVBRXPSPG-UHFFFAOYSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid
CID 107453066
3-[2-(cyclopenten-1-yl)ethylamino]benzoic acid
CID 106178566
methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate
CID 106174082
4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106178040
3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
N-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine
CID 114153936
4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
CID 107453251
4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-N-methylbenzamide
CID 103845360
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
N-[2-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenyl]acetamide
CID 103845316
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid
CID 114148481
4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 107452977

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid (CID 106178055) is 3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(CNCCC2=CCCC2)c1.
What is the InChIKey of 3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid?
The InChIKey is DWEXOZVBRXPSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c16-14-6-5-12(15(18)19)9-13(14)10-17-8-7-11-3-1-2-4-11/h3,5-6,9,17H,1-2,4,7-8,10H2,(H,18,19).
What are the key properties of 3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid?
3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid has a molecular weight of 263.31 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 106178055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).