3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid

C11H12FNO3 — CID 118459567

IUPAC3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid
SMILESCC(C)=NOCc1c(F)cccc1C(=O)O
InChIInChI=1S/C11H12FNO3/c1-7(2)13-16-6-9-8(11(14)15)4-3-5-10(9)12/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyPQHYESFEUWKMRF-UHFFFAOYSA-N
MW225.22 g/mol
LogP2.44
Rot. Bonds4

About 3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid

3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid (PubChem CID 118459567) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid
PubChem CID118459567
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid
SMILESCC(C)=NOCc1c(F)cccc1C(=O)O
InChIInChI=1S/C11H12FNO3/c1-7(2)13-16-6-9-8(11(14)15)4-3-5-10(9)12/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyPQHYESFEUWKMRF-UHFFFAOYSA-N
XLogP2.44
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 52911005
3-fluoro-2-(phenoxymethyl)benzoic acid
CID 67133785
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CID 68731679
2-[(2,6-difluorophenyl)methoxy]-3-fluorobenzoic acid
CID 114930307
3-fluoro-2-pentylbenzoic acid
CID 173336327
N-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide
CID 118459631
2-(2-acetyl-6-fluorophenyl)acetic acid
CID 121231894
2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid
CID 175357372
3-chloro-2-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 114930306
ethane;2-fluorobenzoic acid
CID 91182768
4-amino-2-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 106954932
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid?
The IUPAC name of 3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid (CID 118459567) is 3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid?
The canonical SMILES for 3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid is CC(C)=NOCc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid?
The InChIKey is PQHYESFEUWKMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-7(2)13-16-6-9-8(11(14)15)4-3-5-10(9)12/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid?
3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid has a molecular weight of 225.22 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid is sourced from PubChem (CID 118459567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).