2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid

C12H14FNO3 — CID 115221253

IUPAC2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(NCC2CC2C(=O)O)cc1F
InChIInChI=1S/C12H14FNO3/c1-17-11-3-2-8(5-10(11)13)14-6-7-4-9(7)12(15)16/h2-3,5,7,9,14H,4,6H2,1H3,(H,15,16)
InChIKeyGWHNFRDOCCWYAR-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.97
Rot. Bonds5

About 2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid

2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115221253) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115221253
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(NCC2CC2C(=O)O)cc1F
InChIInChI=1S/C12H14FNO3/c1-17-11-3-2-8(5-10(11)13)14-6-7-4-9(7)12(15)16/h2-3,5,7,9,14H,4,6H2,1H3,(H,15,16)
InChIKeyGWHNFRDOCCWYAR-UHFFFAOYSA-N
XLogP1.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid (CID 115221253) is 2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid is COc1ccc(NCC2CC2C(=O)O)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is GWHNFRDOCCWYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-17-11-3-2-8(5-10(11)13)14-6-7-4-9(7)12(15)16/h2-3,5,7,9,14H,4,6H2,1H3,(H,15,16).
What are the key properties of 2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid?
2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 239.25 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115221253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).