3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid

C16H16FNO2 — CID 62391430

IUPAC3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
SMILESCCc1ccccc1CNc1cc(C(=O)O)ccc1F
InChIInChI=1S/C16H16FNO2/c1-2-11-5-3-4-6-13(11)10-18-15-9-12(16(19)20)7-8-14(15)17/h3-9,18H,2,10H2,1H3,(H,19,20)
InChIKeyNAGUIQLNCKCYID-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.70
Rot. Bonds5

About 3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid

3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid (PubChem CID 62391430) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
PubChem CID62391430
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
SMILESCCc1ccccc1CNc1cc(C(=O)O)ccc1F
InChIInChI=1S/C16H16FNO2/c1-2-11-5-3-4-6-13(11)10-18-15-9-12(16(19)20)7-8-14(15)17/h3-9,18H,2,10H2,1H3,(H,19,20)
InChIKeyNAGUIQLNCKCYID-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

N-[(2-ethylphenyl)methyl]-2-fluoro-5-methylaniline
CID 63422344
5-bromo-N-[(2-ethylphenyl)methyl]-2-fluoroaniline
CID 63423742
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid
CID 62698098
4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid
CID 107694345
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid
CID 79578895
4-fluoro-3-(pyrazolo[1,5-a]pyridin-3-ylmethylamino)benzoic acid
CID 63312195
3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
4-fluoro-3-(2-phenylpropylamino)benzoic acid
CID 43728030
3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 103232826

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid?
The IUPAC name of 3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid (CID 62391430) is 3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid is CCc1ccccc1CNc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid?
The InChIKey is NAGUIQLNCKCYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-2-11-5-3-4-6-13(11)10-18-15-9-12(16(19)20)7-8-14(15)17/h3-9,18H,2,10H2,1H3,(H,19,20).
What are the key properties of 3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid?
3-[(2-ethylphenyl)methylamino]-4-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 3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 62391430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).