ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate

C18H19BrF2O2 — CID 170757006

IUPACethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1c(Br)cccc1C1=CCC(F)(F)CC1
InChIInChI=1S/C18H19BrF2O2/c1-2-23-17(22)14-10-13(14)16-12(4-3-5-15(16)19)11-6-8-18(20,21)9-7-11/h3-6,13-14H,2,7-10H2,1H3
InChIKeyIMGVLOMSUJZMLY-UHFFFAOYSA-N
MW385.25 g/mol
LogP5.32
Rot. Bonds4

About ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate

ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate (PubChem CID 170757006) has the molecular formula C18H19BrF2O2 and a molecular weight of 385.25 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate
PubChem CID170757006
Molecular FormulaC18H19BrF2O2
Molecular Weight385.25 g/mol
Exact Mass384.05
IUPAC Nameethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1c(Br)cccc1C1=CCC(F)(F)CC1
InChIInChI=1S/C18H19BrF2O2/c1-2-23-17(22)14-10-13(14)16-12(4-3-5-15(16)19)11-6-8-18(20,21)9-7-11/h3-6,13-14H,2,7-10H2,1H3
InChIKeyIMGVLOMSUJZMLY-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.25
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate (CID 170757006) is ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1c1c(Br)cccc1C1=CCC(F)(F)CC1.
What is the InChIKey of ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is IMGVLOMSUJZMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF2O2/c1-2-23-17(22)14-10-13(14)16-12(4-3-5-15(16)19)11-6-8-18(20,21)9-7-11/h3-6,13-14H,2,7-10H2,1H3.
What are the key properties of ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate?
ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 385.25 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 170757006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).