4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid

C16H16FNO3 — CID 43139175

IUPAC4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(C(C)Nc2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C16H16FNO3/c1-10(12-5-8-15(21-2)14(17)9-12)18-13-6-3-11(4-7-13)16(19)20/h3-10,18H,1-2H3,(H,19,20)
InChIKeyVOQIRWOSXUFQFX-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.71
Rot. Bonds5

About 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid

4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid (PubChem CID 43139175) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
PubChem CID43139175
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(C(C)Nc2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C16H16FNO3/c1-10(12-5-8-15(21-2)14(17)9-12)18-13-6-3-11(4-7-13)16(19)20/h3-10,18H,1-2H3,(H,19,20)
InChIKeyVOQIRWOSXUFQFX-UHFFFAOYSA-N
XLogP3.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid
CID 43774326
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43190042
4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid
CID 43321605
2,6-dichloro-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]phenol
CID 107678944
4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
CID 43774339
4-chloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 9051353
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 65469450
N-[1-(4-tert-butylphenyl)ethyl]-3-fluoro-4-methoxybenzamide
CID 133225143
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949949
N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114838632
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzamide
CID 18227017

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid?
The IUPAC name of 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid (CID 43139175) is 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid?
The canonical SMILES for 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid is COc1ccc(C(C)Nc2ccc(C(=O)O)cc2)cc1F.
What is the InChIKey of 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid?
The InChIKey is VOQIRWOSXUFQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-10(12-5-8-15(21-2)14(17)9-12)18-13-6-3-11(4-7-13)16(19)20/h3-10,18H,1-2H3,(H,19,20).
What are the key properties of 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid?
4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid has a molecular weight of 289.31 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 43139175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).