methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate

C12H12BrFO3 — CID 122623725

IUPACmethyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate
SMILESCOC(=O)c1cc(Br)c(OCC2CC2)cc1F
InChIInChI=1S/C12H12BrFO3/c1-16-12(15)8-4-9(13)11(5-10(8)14)17-6-7-2-3-7/h4-5,7H,2-3,6H2,1H3
InChIKeyWQRFOIQALFKLTI-UHFFFAOYSA-N
MW303.13 g/mol
LogP3.16
Rot. Bonds4

About methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate

methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate (PubChem CID 122623725) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate
PubChem CID122623725
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Namemethyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate
SMILESCOC(=O)c1cc(Br)c(OCC2CC2)cc1F
InChIInChI=1S/C12H12BrFO3/c1-16-12(15)8-4-9(13)11(5-10(8)14)17-6-7-2-3-7/h4-5,7H,2-3,6H2,1H3
InChIKeyWQRFOIQALFKLTI-UHFFFAOYSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate
CID 154040169
methyl 2-(cyclopropylmethoxy)-5-iodobenzoate
CID 59193408
methyl 2-amino-4-fluoro-5-(oxan-4-ylmethoxy)benzoate
CID 62383203
methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate
CID 135304311
methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110470
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
tert-butyl 4-(cyclopentylmethoxy)-2-fluoro-5-methylbenzoate
CID 167488791
methyl 5-cyclopropyl-2-fluoro-4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]benzoate
CID 118111194
methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110472
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686
methyl 3-(cyclopropylmethoxy)-4-ethylbenzoate
CID 123922954
1-[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorophenyl]ethanone
CID 123451180

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate?
The IUPAC name of methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate (CID 122623725) is methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate.
What is the SMILES notation for methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate?
The canonical SMILES for methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate is COC(=O)c1cc(Br)c(OCC2CC2)cc1F.
What is the InChIKey of methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate?
The InChIKey is WQRFOIQALFKLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO3/c1-16-12(15)8-4-9(13)11(5-10(8)14)17-6-7-2-3-7/h4-5,7H,2-3,6H2,1H3.
What are the key properties of methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate?
methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate has a molecular weight of 303.13 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate is sourced from PubChem (CID 122623725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).