ethyl 2-[(4-bromo-2-fluorophenoxy)methyl]cyclopropane-1-carboxylate

C13H14BrFO3 — CID 140808662

IUPACethyl 2-[(4-bromo-2-fluorophenoxy)methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1COc1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFO3/c1-2-17-13(16)10-5-8(10)7-18-12-4-3-9(14)6-11(12)15/h3-4,6,8,10H,2,5,7H2,1H3
InChIKeyRVPDMAGEJSCZIE-UHFFFAOYSA-N
MW317.15 g/mol
LogP3.17
Rot. Bonds5

About ethyl 2-[(4-bromo-2-fluorophenoxy)methyl]cyclopropane-1-carboxylate

ethyl 2-[(4-bromo-2-fluorophenoxy)methyl]cyclopropane-1-carboxylate (PubChem CID 140808662) has the molecular formula C13H14BrFO3 and a molecular weight of 317.15 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-2-fluorophenoxy)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-2-fluorophenoxy)methyl]cyclopropane-1-carboxylate
PubChem CID140808662
Molecular FormulaC13H14BrFO3
Molecular Weight317.15 g/mol
Exact Mass316.01
IUPAC Nameethyl 2-[(4-bromo-2-fluorophenoxy)methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1COc1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFO3/c1-2-17-13(16)10-5-8(10)7-18-12-4-3-9(14)6-11(12)15/h3-4,6,8,10H,2,5,7H2,1H3
InChIKeyRVPDMAGEJSCZIE-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
CID 78766115
cis-ethyl (1S,2S)-2-[(4-methylphenoxy)methyl]cyclopropane-1-carboxylate
CID 142479617
cis-ethyl (1R,2R)-2-(trifluoromethoxymethyl)cyclopropane-1-carboxylate
CID 142540009
(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane
CID 87657990
2-(4-bromo-2-fluorophenoxy)-1-cyclopropylethanone
CID 63904402
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
3-(4-bromo-2-fluorophenoxy)-2-ethoxycyclobutan-1-amine
CID 113440006
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62817330
methyl 2-[2-(5-bromo-2-fluorophenyl)butyl]cyclopropane-1-carboxylate
CID 83933943
4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid
CID 63074142
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid
CID 54900985
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721201

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-2-fluorophenoxy)methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[(4-bromo-2-fluorophenoxy)methyl]cyclopropane-1-carboxylate (CID 140808662) is ethyl 2-[(4-bromo-2-fluorophenoxy)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromo-2-fluorophenoxy)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromo-2-fluorophenoxy)methyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1COc1ccc(Br)cc1F.
What is the InChIKey of ethyl 2-[(4-bromo-2-fluorophenoxy)methyl]cyclopropane-1-carboxylate?
The InChIKey is RVPDMAGEJSCZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO3/c1-2-17-13(16)10-5-8(10)7-18-12-4-3-9(14)6-11(12)15/h3-4,6,8,10H,2,5,7H2,1H3.
What are the key properties of ethyl 2-[(4-bromo-2-fluorophenoxy)methyl]cyclopropane-1-carboxylate?
ethyl 2-[(4-bromo-2-fluorophenoxy)methyl]cyclopropane-1-carboxylate has a molecular weight of 317.15 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-2-fluorophenoxy)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 140808662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).