2-[(4-fluorophenyl)methylamino]-4,6-dimethoxybenzoic acid

C16H16FNO4 — CID 162354068

IUPAC2-[(4-fluorophenyl)methylamino]-4,6-dimethoxybenzoic acid
SMILESCOc1cc(NCc2ccc(F)cc2)c(C(=O)O)c(OC)c1
InChIInChI=1S/C16H16FNO4/c1-21-12-7-13(15(16(19)20)14(8-12)22-2)18-9-10-3-5-11(17)6-4-10/h3-8,18H,9H2,1-2H3,(H,19,20)
InChIKeyOIOSMASJCIZOBR-UHFFFAOYSA-N
MW305.31 g/mol
LogP3.15
Rot. Bonds6

About 2-[(4-fluorophenyl)methylamino]-4,6-dimethoxybenzoic acid

2-[(4-fluorophenyl)methylamino]-4,6-dimethoxybenzoic acid (PubChem CID 162354068) has the molecular formula C16H16FNO4 and a molecular weight of 305.31 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylamino]-4,6-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylamino]-4,6-dimethoxybenzoic acid
PubChem CID162354068
Molecular FormulaC16H16FNO4
Molecular Weight305.31 g/mol
Exact Mass305.11
IUPAC Name2-[(4-fluorophenyl)methylamino]-4,6-dimethoxybenzoic acid
SMILESCOc1cc(NCc2ccc(F)cc2)c(C(=O)O)c(OC)c1
InChIInChI=1S/C16H16FNO4/c1-21-12-7-13(15(16(19)20)14(8-12)22-2)18-9-10-3-5-11(17)6-4-10/h3-8,18H,9H2,1-2H3,(H,19,20)
InChIKeyOIOSMASJCIZOBR-UHFFFAOYSA-N
XLogP3.15
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 81304297
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
2,4-dimethoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 18316983
N-[4-[(4-fluorophenyl)methylamino]phenyl]-3,5-dimethoxybenzamide
CID 112982463
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxyaniline
CID 82539246
2-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 27256771
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516189
N-[(4-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 5216116
2-chloro-6-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710779
2-fluoro-1-N-[(4-fluorophenyl)methyl]-5-methoxybenzene-1,4-diamine
CID 107258646
2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]-5-methoxybenzoic acid
CID 45419477

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylamino]-4,6-dimethoxybenzoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylamino]-4,6-dimethoxybenzoic acid (CID 162354068) is 2-[(4-fluorophenyl)methylamino]-4,6-dimethoxybenzoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylamino]-4,6-dimethoxybenzoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylamino]-4,6-dimethoxybenzoic acid is COc1cc(NCc2ccc(F)cc2)c(C(=O)O)c(OC)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methylamino]-4,6-dimethoxybenzoic acid?
The InChIKey is OIOSMASJCIZOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4/c1-21-12-7-13(15(16(19)20)14(8-12)22-2)18-9-10-3-5-11(17)6-4-10/h3-8,18H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-fluorophenyl)methylamino]-4,6-dimethoxybenzoic acid?
2-[(4-fluorophenyl)methylamino]-4,6-dimethoxybenzoic acid has a molecular weight of 305.31 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylamino]-4,6-dimethoxybenzoic acid is sourced from PubChem (CID 162354068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).