4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid

C16H16FNO3 — CID 103243616

IUPAC4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid
SMILESCc1c(F)cccc1NCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16FNO3/c1-11-14(17)3-2-4-15(11)18-9-10-21-13-7-5-12(6-8-13)16(19)20/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyLZUVSBXWKQINOZ-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.32
Rot. Bonds6

About 4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid

4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid (PubChem CID 103243616) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid
PubChem CID103243616
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid
SMILESCc1c(F)cccc1NCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16FNO3/c1-11-14(17)3-2-4-15(11)18-9-10-21-13-7-5-12(6-8-13)16(19)20/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyLZUVSBXWKQINOZ-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-bromophenoxy)ethyl]-3-fluoro-2-methylaniline
CID 63490686
4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid
CID 103237902
3-fluoro-4-(2-phenoxyethylamino)benzoic acid
CID 62710818
3-[2-(2-fluoro-4-methylanilino)ethoxy]benzoic acid
CID 103236314
4-[2-(3-chloroanilino)ethoxy]benzoic acid
CID 103234177
4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid
CID 103255829
N-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline
CID 54797775
4-[3-(4-tert-butylanilino)propoxy]benzoic acid
CID 14882817
3-[2-(4-chlorophenoxy)ethylamino]benzoic acid
CID 82096042
4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid
CID 103261463
4-[2-[2-[(2-fluorobenzoyl)amino]phenoxy]ethoxy]benzoic acid
CID 68692642
3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 63086974

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid (CID 103243616) is 4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid is Cc1c(F)cccc1NCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid?
The InChIKey is LZUVSBXWKQINOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-11-14(17)3-2-4-15(11)18-9-10-21-13-7-5-12(6-8-13)16(19)20/h2-8,18H,9-10H2,1H3,(H,19,20).
What are the key properties of 4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid?
4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid has a molecular weight of 289.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid is sourced from PubChem (CID 103243616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).