4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid

C16H16FNO2 — CID 106699642

IUPAC4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid
SMILESCCc1cccc(NCc2ccc(C(=O)O)c(F)c2)c1
InChIInChI=1S/C16H16FNO2/c1-2-11-4-3-5-13(8-11)18-10-12-6-7-14(16(19)20)15(17)9-12/h3-9,18H,2,10H2,1H3,(H,19,20)
InChIKeyNPJMSYZVGJCUDA-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.70
Rot. Bonds5

About 4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid

4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid (PubChem CID 106699642) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid
PubChem CID106699642
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid
SMILESCCc1cccc(NCc2ccc(C(=O)O)c(F)c2)c1
InChIInChI=1S/C16H16FNO2/c1-2-11-4-3-5-13(8-11)18-10-12-6-7-14(16(19)20)15(17)9-12/h3-9,18H,2,10H2,1H3,(H,19,20)
InChIKeyNPJMSYZVGJCUDA-UHFFFAOYSA-N
XLogP3.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid
CID 106699900
2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 113319749
methyl 2-fluoro-4-[(3-methylanilino)methyl]benzoate
CID 106699466
2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid
CID 106700567
2-fluoro-4-[(2-fluoroanilino)methyl]benzoic acid
CID 106699613
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid
CID 106699964
N-[(3,4-dichlorophenyl)methyl]-3-ethylaniline
CID 29298509
2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894842
2-chloro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 55152051
methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate
CID 126507621
4-[(ethoxyamino)methyl]-2-fluorobenzoic acid
CID 106700147

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid (CID 106699642) is 4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid is CCc1cccc(NCc2ccc(C(=O)O)c(F)c2)c1.
What is the InChIKey of 4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid?
The InChIKey is NPJMSYZVGJCUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-2-11-4-3-5-13(8-11)18-10-12-6-7-14(16(19)20)15(17)9-12/h3-9,18H,2,10H2,1H3,(H,19,20).
What are the key properties of 4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid?
4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).