3-[2-(3-fluoroanilino)ethoxy]benzoic acid

C15H14FNO3 — CID 103234227

IUPAC3-[2-(3-fluoroanilino)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNc2cccc(F)c2)c1
InChIInChI=1S/C15H14FNO3/c16-12-4-2-5-13(10-12)17-7-8-20-14-6-1-3-11(9-14)15(18)19/h1-6,9-10,17H,7-8H2,(H,18,19)
InChIKeyCBNKIPUNJNBCQS-UHFFFAOYSA-N
MW275.28 g/mol
LogP3.01
Rot. Bonds6

About 3-[2-(3-fluoroanilino)ethoxy]benzoic acid

3-[2-(3-fluoroanilino)ethoxy]benzoic acid (PubChem CID 103234227) has the molecular formula C15H14FNO3 and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-[2-(3-fluoroanilino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-fluoroanilino)ethoxy]benzoic acid
PubChem CID103234227
Molecular FormulaC15H14FNO3
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Name3-[2-(3-fluoroanilino)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNc2cccc(F)c2)c1
InChIInChI=1S/C15H14FNO3/c16-12-4-2-5-13(10-12)17-7-8-20-14-6-1-3-11(9-14)15(18)19/h1-6,9-10,17H,7-8H2,(H,18,19)
InChIKeyCBNKIPUNJNBCQS-UHFFFAOYSA-N
XLogP3.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 53.01
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

3-[2-(3,5-difluoroanilino)ethoxy]benzoic acid
CID 103236084
3-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040
3-(3-phenoxypropylamino)benzoic acid
CID 82096044
3-[2-(4-iodoanilino)ethoxy]benzoic acid
CID 103236759
3-[2-(4-bromoanilino)ethoxy]benzoic acid
CID 103234418
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904
3-[2-(4-chlorophenoxy)ethylamino]benzoic acid
CID 82096042
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
3-[2-(2-fluoro-4-methylanilino)ethoxy]benzoic acid
CID 103236314
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
N-[2-(3,4-dimethylphenoxy)ethyl]-3-fluoroaniline
CID 62571045
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluoroanilino)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(3-fluoroanilino)ethoxy]benzoic acid (CID 103234227) is 3-[2-(3-fluoroanilino)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(3-fluoroanilino)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(3-fluoroanilino)ethoxy]benzoic acid is O=C(O)c1cccc(OCCNc2cccc(F)c2)c1.
What is the InChIKey of 3-[2-(3-fluoroanilino)ethoxy]benzoic acid?
The InChIKey is CBNKIPUNJNBCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3/c16-12-4-2-5-13(10-12)17-7-8-20-14-6-1-3-11(9-14)15(18)19/h1-6,9-10,17H,7-8H2,(H,18,19).
What are the key properties of 3-[2-(3-fluoroanilino)ethoxy]benzoic acid?
3-[2-(3-fluoroanilino)ethoxy]benzoic acid has a molecular weight of 275.28 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluoroanilino)ethoxy]benzoic acid is sourced from PubChem (CID 103234227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).