2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid

C15H13BrFNO3 — CID 107540723

IUPAC2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid
SMILESCN(C)c1cccc(Oc2ccc(C(=O)O)c(Br)c2F)c1
InChIInChI=1S/C15H13BrFNO3/c1-18(2)9-4-3-5-10(8-9)21-12-7-6-11(15(19)20)13(16)14(12)17/h3-8H,1-2H3,(H,19,20)
InChIKeyDPVIOWPHXNYUDS-UHFFFAOYSA-N
MW354.18 g/mol
LogP4.14
Rot. Bonds4

About 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid

2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid (PubChem CID 107540723) has the molecular formula C15H13BrFNO3 and a molecular weight of 354.18 g/mol. Its IUPAC name is 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid
PubChem CID107540723
Molecular FormulaC15H13BrFNO3
Molecular Weight354.18 g/mol
Exact Mass353.01
IUPAC Name2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid
SMILESCN(C)c1cccc(Oc2ccc(C(=O)O)c(Br)c2F)c1
InChIInChI=1S/C15H13BrFNO3/c1-18(2)9-4-3-5-10(8-9)21-12-7-6-11(15(19)20)13(16)14(12)17/h3-8H,1-2H3,(H,19,20)
InChIKeyDPVIOWPHXNYUDS-UHFFFAOYSA-N
XLogP4.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide
CID 107535648
4-bromo-2-[3-(dimethylamino)phenoxy]benzoic acid
CID 61229870
2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid
CID 107540727
2-[3-(dimethylamino)phenoxy]-4-methoxybenzoic acid
CID 81300432
2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid
CID 107540642
2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid
CID 107540662
2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid
CID 107540684
3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid
CID 104629531
2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid
CID 107540760
2-bromo-4-(3-ethoxyphenoxy)-3-fluorobenzenecarboximidamide
CID 107536771
2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid
CID 107540645
(1S)-1-[2-[3-(dimethylamino)phenoxy]-5-fluorophenyl]ethanol
CID 78941855

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid (CID 107540723) is 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid is CN(C)c1cccc(Oc2ccc(C(=O)O)c(Br)c2F)c1.
What is the InChIKey of 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid?
The InChIKey is DPVIOWPHXNYUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3/c1-18(2)9-4-3-5-10(8-9)21-12-7-6-11(15(19)20)13(16)14(12)17/h3-8H,1-2H3,(H,19,20).
What are the key properties of 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid?
2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid has a molecular weight of 354.18 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid is sourced from PubChem (CID 107540723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).