2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid

C16H16FNO3 — CID 106699900

IUPAC2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid
SMILESCOCc1cccc(NCc2ccc(C(=O)O)c(F)c2)c1
InChIInChI=1S/C16H16FNO3/c1-21-10-12-3-2-4-13(7-12)18-9-11-5-6-14(16(19)20)15(17)8-11/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyDSTMKELGUSHCPV-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.28
Rot. Bonds6

About 2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid

2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid (PubChem CID 106699900) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid
PubChem CID106699900
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid
SMILESCOCc1cccc(NCc2ccc(C(=O)O)c(F)c2)c1
InChIInChI=1S/C16H16FNO3/c1-21-10-12-3-2-4-13(7-12)18-9-11-5-6-14(16(19)20)15(17)8-11/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyDSTMKELGUSHCPV-UHFFFAOYSA-N
XLogP3.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid
CID 106699642
N-[(3-bromo-4-fluorophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672204
N-benzyl-3-(methoxymethyl)aniline
CID 43672166
2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid
CID 106700567
2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 113319749
methyl 2-fluoro-4-[(3-methylanilino)methyl]benzoate
CID 106699466
3-(methoxymethyl)-N-(naphthalen-2-ylmethyl)aniline
CID 43672062
N-[(3-bromophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672072
2-hydroxy-3-[3-(methoxymethyl)anilino]-2-methylpropanoic acid
CID 104644204
methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate
CID 126507621
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
2-fluoro-4-[(2-fluoroanilino)methyl]benzoic acid
CID 106699613

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid (CID 106699900) is 2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid is COCc1cccc(NCc2ccc(C(=O)O)c(F)c2)c1.
What is the InChIKey of 2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid?
The InChIKey is DSTMKELGUSHCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-21-10-12-3-2-4-13(7-12)18-9-11-5-6-14(16(19)20)15(17)8-11/h2-8,18H,9-10H2,1H3,(H,19,20).
What are the key properties of 2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid?
2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid has a molecular weight of 289.31 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 106699900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).