ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate

C12H11BrF2O2 — CID 167107798

IUPACethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(Br)cc2)CC1(F)F
InChIInChI=1S/C12H11BrF2O2/c1-2-17-10(16)11(7-12(11,14)15)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3
InChIKeyXWHWRIRREBLGJO-UHFFFAOYSA-N
MW305.12 g/mol
LogP3.29
Rot. Bonds3

About ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate

ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate (PubChem CID 167107798) has the molecular formula C12H11BrF2O2 and a molecular weight of 305.12 g/mol. Its IUPAC name is ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
PubChem CID167107798
Molecular FormulaC12H11BrF2O2
Molecular Weight305.12 g/mol
Exact Mass303.99
IUPAC Nameethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(Br)cc2)CC1(F)F
InChIInChI=1S/C12H11BrF2O2/c1-2-17-10(16)11(7-12(11,14)15)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3
InChIKeyXWHWRIRREBLGJO-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate (CID 167107798) is ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(Br)cc2)CC1(F)F.
What is the InChIKey of ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate?
The InChIKey is XWHWRIRREBLGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2O2/c1-2-17-10(16)11(7-12(11,14)15)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate?
ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate has a molecular weight of 305.12 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate is sourced from PubChem (CID 167107798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).