2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid

C15H12FNO4 — CID 60992329

IUPAC2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid
SMILESO=C(O)C(Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12FNO4/c16-10-2-4-11(5-3-10)17-14(15(18)19)9-1-6-12-13(7-9)21-8-20-12/h1-7,14,17H,8H2,(H,18,19)
InChIKeyMYCQYNURVASBLY-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.79
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid

2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid (PubChem CID 60992329) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid
PubChem CID60992329
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid
SMILESO=C(O)C(Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12FNO4/c16-10-2-4-11(5-3-10)17-14(15(18)19)9-1-6-12-13(7-9)21-8-20-12/h1-7,14,17H,8H2,(H,18,19)
InChIKeyMYCQYNURVASBLY-UHFFFAOYSA-N
XLogP2.79
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-anilino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 60990813
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
2-(1,3-benzodioxol-5-yl)-2-hydrazinylacetic acid
CID 82126728
3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid
CID 84748420
2-[4-(difluoromethyl)phenyl]-2-(4-fluoroanilino)acetic acid
CID 115524519
2-(3-bromo-4-fluorophenyl)-2-(4-fluoroanilino)acetic acid
CID 60992095
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
(2R)-2-(4-chlorophenyl)-2-(4-fluoroanilino)acetic acid
CID 7152583
2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid
CID 62541216
N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43196975
2-(4-fluoroanilino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid
CID 60992204
1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea
CID 121132677

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid (CID 60992329) is 2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid is O=C(O)C(Nc1ccc(F)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid?
The InChIKey is MYCQYNURVASBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c16-10-2-4-11(5-3-10)17-14(15(18)19)9-1-6-12-13(7-9)21-8-20-12/h1-7,14,17H,8H2,(H,18,19).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid?
2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid has a molecular weight of 289.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid is sourced from PubChem (CID 60992329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).