5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid

C16H16FNO2 — CID 107880589

IUPAC5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid
SMILESCCN(Cc1ccc(F)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C16H16FNO2/c1-2-18(13-6-4-3-5-7-13)11-12-8-9-15(17)14(10-12)16(19)20/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyIABQSFWUYCEHCQ-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.55
Rot. Bonds5

About 5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid

5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid (PubChem CID 107880589) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid
PubChem CID107880589
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid
SMILESCCN(Cc1ccc(F)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C16H16FNO2/c1-2-18(13-6-4-3-5-7-13)11-12-8-9-15(17)14(10-12)16(19)20/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyIABQSFWUYCEHCQ-UHFFFAOYSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880683
5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic acid
CID 67532479
2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid
CID 23333596
5-[2-(dimethylamino)ethyl]-2-fluorobenzoic acid
CID 105464870
5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid
CID 153291500
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
CID 115026901
4-[(N-ethylanilino)methyl]-2-methylaniline
CID 28599045
5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880751
2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid
CID 107882880
2-fluoro-5-(2-hydroxyethyl)benzoic acid
CID 2774487
N-[(4-bromophenyl)methyl]-N-ethylaniline
CID 60683468

Frequently Asked Questions

What is the IUPAC name of 5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid (CID 107880589) is 5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid is CCN(Cc1ccc(F)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid?
The InChIKey is IABQSFWUYCEHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-2-18(13-6-4-3-5-7-13)11-12-8-9-15(17)14(10-12)16(19)20/h3-10H,2,11H2,1H3,(H,19,20).
What are the key properties of 5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid?
5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107880589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).