3-[4-[(3-amino-2-fluorophenyl)methoxy]-3-bromophenyl]propanoic acid

C16H15BrFNO3 — CID 69014719

IUPAC3-[4-[(3-amino-2-fluorophenyl)methoxy]-3-bromophenyl]propanoic acid
SMILESNc1cccc(COc2ccc(CCC(=O)O)cc2Br)c1F
InChIInChI=1S/C16H15BrFNO3/c17-12-8-10(5-7-15(20)21)4-6-14(12)22-9-11-2-1-3-13(19)16(11)18/h1-4,6,8H,5,7,9,19H2,(H,20,21)
InChIKeyNRXXLWXQPRUSLL-UHFFFAOYSA-N
MW368.20 g/mol
LogP3.77
Rot. Bonds6

About 3-[4-[(3-amino-2-fluorophenyl)methoxy]-3-bromophenyl]propanoic acid

3-[4-[(3-amino-2-fluorophenyl)methoxy]-3-bromophenyl]propanoic acid (PubChem CID 69014719) has the molecular formula C16H15BrFNO3 and a molecular weight of 368.20 g/mol. Its IUPAC name is 3-[4-[(3-amino-2-fluorophenyl)methoxy]-3-bromophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-amino-2-fluorophenyl)methoxy]-3-bromophenyl]propanoic acid
PubChem CID69014719
Molecular FormulaC16H15BrFNO3
Molecular Weight368.20 g/mol
Exact Mass367.02
IUPAC Name3-[4-[(3-amino-2-fluorophenyl)methoxy]-3-bromophenyl]propanoic acid
SMILESNc1cccc(COc2ccc(CCC(=O)O)cc2Br)c1F
InChIInChI=1S/C16H15BrFNO3/c17-12-8-10(5-7-15(20)21)4-6-14(12)22-9-11-2-1-3-13(19)16(11)18/h1-4,6,8H,5,7,9,19H2,(H,20,21)
InChIKeyNRXXLWXQPRUSLL-UHFFFAOYSA-N
XLogP3.77
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-amino-2-fluorophenyl)methoxy]-3-bromophenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-amino-2-fluorophenyl)methoxy]-3-bromophenyl]propanoic acid (CID 69014719) is 3-[4-[(3-amino-2-fluorophenyl)methoxy]-3-bromophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-amino-2-fluorophenyl)methoxy]-3-bromophenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-amino-2-fluorophenyl)methoxy]-3-bromophenyl]propanoic acid is Nc1cccc(COc2ccc(CCC(=O)O)cc2Br)c1F.
What is the InChIKey of 3-[4-[(3-amino-2-fluorophenyl)methoxy]-3-bromophenyl]propanoic acid?
The InChIKey is NRXXLWXQPRUSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO3/c17-12-8-10(5-7-15(20)21)4-6-14(12)22-9-11-2-1-3-13(19)16(11)18/h1-4,6,8H,5,7,9,19H2,(H,20,21).
What are the key properties of 3-[4-[(3-amino-2-fluorophenyl)methoxy]-3-bromophenyl]propanoic acid?
3-[4-[(3-amino-2-fluorophenyl)methoxy]-3-bromophenyl]propanoic acid has a molecular weight of 368.20 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-amino-2-fluorophenyl)methoxy]-3-bromophenyl]propanoic acid is sourced from PubChem (CID 69014719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).