3-fluoro-2-[(3-methyloxan-4-yl)amino]benzoic acid

C13H16FNO3 — CID 114241094

IUPAC3-fluoro-2-[(3-methyloxan-4-yl)amino]benzoic acid
SMILESCC1COCCC1Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C13H16FNO3/c1-8-7-18-6-5-11(8)15-12-9(13(16)17)3-2-4-10(12)14/h2-4,8,11,15H,5-7H2,1H3,(H,16,17)
InChIKeyKQXPRYWCBOVWIX-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.36
Rot. Bonds3

About 3-fluoro-2-[(3-methyloxan-4-yl)amino]benzoic acid

3-fluoro-2-[(3-methyloxan-4-yl)amino]benzoic acid (PubChem CID 114241094) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-fluoro-2-[(3-methyloxan-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[(3-methyloxan-4-yl)amino]benzoic acid
PubChem CID114241094
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name3-fluoro-2-[(3-methyloxan-4-yl)amino]benzoic acid
SMILESCC1COCCC1Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C13H16FNO3/c1-8-7-18-6-5-11(8)15-12-9(13(16)17)3-2-4-10(12)14/h2-4,8,11,15H,5-7H2,1H3,(H,16,17)
InChIKeyKQXPRYWCBOVWIX-UHFFFAOYSA-N
XLogP2.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(3-methyloxan-4-yl)amino]benzoic acid?
The IUPAC name of 3-fluoro-2-[(3-methyloxan-4-yl)amino]benzoic acid (CID 114241094) is 3-fluoro-2-[(3-methyloxan-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[(3-methyloxan-4-yl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[(3-methyloxan-4-yl)amino]benzoic acid is CC1COCCC1Nc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-[(3-methyloxan-4-yl)amino]benzoic acid?
The InChIKey is KQXPRYWCBOVWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8-7-18-6-5-11(8)15-12-9(13(16)17)3-2-4-10(12)14/h2-4,8,11,15H,5-7H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-2-[(3-methyloxan-4-yl)amino]benzoic acid?
3-fluoro-2-[(3-methyloxan-4-yl)amino]benzoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(3-methyloxan-4-yl)amino]benzoic acid is sourced from PubChem (CID 114241094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).