methyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate

C12H11BrF2O2 — CID 117275049

IUPACmethyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(c2cc(F)c(F)c(Br)c2)CC1
InChIInChI=1S/C12H11BrF2O2/c1-17-10(16)6-12(2-3-12)7-4-8(13)11(15)9(14)5-7/h4-5H,2-3,6H2,1H3
InChIKeyOLBNDEWXBKWFIV-UHFFFAOYSA-N
MW305.12 g/mol
LogP3.32
Rot. Bonds3

About methyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate

methyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate (PubChem CID 117275049) has the molecular formula C12H11BrF2O2 and a molecular weight of 305.12 g/mol. Its IUPAC name is methyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate
PubChem CID117275049
Molecular FormulaC12H11BrF2O2
Molecular Weight305.12 g/mol
Exact Mass303.99
IUPAC Namemethyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(c2cc(F)c(F)c(Br)c2)CC1
InChIInChI=1S/C12H11BrF2O2/c1-17-10(16)6-12(2-3-12)7-4-8(13)11(15)9(14)5-7/h4-5H,2-3,6H2,1H3
InChIKeyOLBNDEWXBKWFIV-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid
CID 117487851
methyl 2-[4-(4-bromo-3-fluorophenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate
CID 146447164
5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid
CID 117393385
ethane;methyl 2-[1-(4-methylphenyl)cyclopropyl]acetate
CID 144672012
methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate
CID 131522838
2-[1-(3-bromo-5-methoxy-4-methylphenyl)cyclopropyl]acetic acid
CID 84816122
5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid
CID 117326286
methyl 1-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate
CID 90298966
2-[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117434415
2-[1-(3-bromo-5-hydroxy-4-methylphenyl)cyclopropyl]acetic acid
CID 84813246
2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid
CID 84813903
methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate
CID 116989068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate (CID 117275049) is methyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate is COC(=O)CC1(c2cc(F)c(F)c(Br)c2)CC1.
What is the InChIKey of methyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate?
The InChIKey is OLBNDEWXBKWFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2O2/c1-17-10(16)6-12(2-3-12)7-4-8(13)11(15)9(14)5-7/h4-5H,2-3,6H2,1H3.
What are the key properties of methyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate?
methyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate has a molecular weight of 305.12 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate is sourced from PubChem (CID 117275049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).