2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid

C12H12BrFO3 — CID 117487851

IUPAC2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid
SMILESCOc1c(F)cc(C2(CC(=O)O)CC2)cc1Br
InChIInChI=1S/C12H12BrFO3/c1-17-11-8(13)4-7(5-9(11)14)12(2-3-12)6-10(15)16/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyODIYJMCIAWOJJB-UHFFFAOYSA-N
MW303.13 g/mol
LogP3.10
Rot. Bonds4

About 2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid

2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid (PubChem CID 117487851) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is 2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid
PubChem CID117487851
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Name2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid
SMILESCOc1c(F)cc(C2(CC(=O)O)CC2)cc1Br
InChIInChI=1S/C12H12BrFO3/c1-17-11-8(13)4-7(5-9(11)14)12(2-3-12)6-10(15)16/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyODIYJMCIAWOJJB-UHFFFAOYSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid
CID 117375408
2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid
CID 84816122
methyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate
CID 117275049
2-[1-[4-methoxy-3,5-di(propan-2-yl)phenyl]cyclopropyl]acetic acid
CID 117469305
2-[1-(3-bromo-5-hydroxy-4-methylphenyl)cyclopropyl]acetic acid
CID 84813246
2-[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117434415
2-[1-(3-fluoro-4-methoxyphenyl)cyclopentyl]acetic acid
CID 82087894
5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid
CID 117393385
2-[1-(7-fluoro-1,3-dimethylindol-5-yl)cyclopropyl]acetic acid
CID 117407184
2-[1-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)cyclopropyl]acetic acid
CID 117428689
2-[1-(3-ethyl-4-methoxy-5-propan-2-ylphenyl)cyclopropyl]acetic acid
CID 117442730
2-[1-(4-bromo-3-methylphenyl)cyclopropyl]acetic acid
CID 84808527

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid (CID 117487851) is 2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid is COc1c(F)cc(C2(CC(=O)O)CC2)cc1Br.
What is the InChIKey of 2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid?
The InChIKey is ODIYJMCIAWOJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO3/c1-17-11-8(13)4-7(5-9(11)14)12(2-3-12)6-10(15)16/h4-5H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid?
2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid has a molecular weight of 303.13 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 117487851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).