2-[2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetic acid

C13H7BrClF3N2O3 — CID 150148923

IUPAC2-[2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetic acid
SMILESO=C(O)COc1cc(-c2ncnc(C(F)F)c2Cl)c(F)cc1Br
InChIInChI=1S/C13H7BrClF3N2O3/c14-6-2-7(16)5(1-8(6)23-3-9(21)22)11-10(15)12(13(17)18)20-4-19-11/h1-2,4,13H,3H2,(H,21,22)
InChIKeyFEVQGGRLECKAMI-UHFFFAOYSA-N
MW411.56 g/mol
LogP4.10
Rot. Bonds5

About 2-[2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetic acid

2-[2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetic acid (PubChem CID 150148923) has the molecular formula C13H7BrClF3N2O3 and a molecular weight of 411.56 g/mol. Its IUPAC name is 2-[2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetic acid
PubChem CID150148923
Molecular FormulaC13H7BrClF3N2O3
Molecular Weight411.56 g/mol
Exact Mass409.93
IUPAC Name2-[2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetic acid
SMILESO=C(O)COc1cc(-c2ncnc(C(F)F)c2Cl)c(F)cc1Br
InChIInChI=1S/C13H7BrClF3N2O3/c14-6-2-7(16)5(1-8(6)23-3-9(21)22)11-10(15)12(13(17)18)20-4-19-11/h1-2,4,13H,3H2,(H,21,22)
InChIKeyFEVQGGRLECKAMI-UHFFFAOYSA-N
XLogP4.10
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorobenzenesulfonyl chloride
CID 139990215
2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid
CID 172823112
2-(3-bromo-4-chloro-5-fluorophenoxy)acetic acid
CID 163279434
2-[5-bromo-3-chloro-2-(difluoromethyl)-4-pyridinyl]acetic acid
CID 130108376
2-(2-bromo-3,5-dichloro-4-fluorophenoxy)acetic acid
CID 165346728
2-[3-bromo-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetic acid
CID 130109842
2-[6-chloro-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetic acid
CID 119004828
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]acetic acid
CID 43091937
2-(3-bromo-4-chloro-5-fluorophenyl)acetic acid
CID 83902718
2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid
CID 84680135
2-[2-(2-bromobenzoyl)-4-chlorophenoxy]acetic acid
CID 11653576
2-(2-bromo-5-chloro-4-fluorophenyl)acetic acid
CID 68614790

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetic acid (CID 150148923) is 2-[2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetic acid is O=C(O)COc1cc(-c2ncnc(C(F)F)c2Cl)c(F)cc1Br.
What is the InChIKey of 2-[2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetic acid?
The InChIKey is FEVQGGRLECKAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF3N2O3/c14-6-2-7(16)5(1-8(6)23-3-9(21)22)11-10(15)12(13(17)18)20-4-19-11/h1-2,4,13H,3H2,(H,21,22).
What are the key properties of 2-[2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetic acid?
2-[2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetic acid has a molecular weight of 411.56 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 150148923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).