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

C20H25BrF2O2 — CID 170757005

IUPACethane;ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate
SMILESCC.CCOC(=O)C1CC1c1c(Br)cccc1C1=CCC(F)(F)CC1
InChIInChI=1S/C18H19BrF2O2.C2H6/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;1-2/h3-6,13-14H,2,7-10H2,1H3;1-2H3
InChIKeyTVSRNHOEOODVJI-UHFFFAOYSA-N
MW415.32 g/mol
LogP6.34
Rot. Bonds4

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

ethane;ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate (PubChem CID 170757005) has the molecular formula C20H25BrF2O2 and a molecular weight of 415.32 g/mol. Its IUPAC name is ethane;ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate
PubChem CID170757005
Molecular FormulaC20H25BrF2O2
Molecular Weight415.32 g/mol
Exact Mass414.10
IUPAC Nameethane;ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate
SMILESCC.CCOC(=O)C1CC1c1c(Br)cccc1C1=CCC(F)(F)CC1
InChIInChI=1S/C18H19BrF2O2.C2H6/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;1-2/h3-6,13-14H,2,7-10H2,1H3;1-2H3
InChIKeyTVSRNHOEOODVJI-UHFFFAOYSA-N
XLogP6.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.32
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethane;ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate (CID 170757005) is ethane;ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethane;ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethane;ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate is CC.CCOC(=O)C1CC1c1c(Br)cccc1C1=CCC(F)(F)CC1.
What is the InChIKey of ethane;ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is TVSRNHOEOODVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF2O2.C2H6/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;1-2/h3-6,13-14H,2,7-10H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate?
ethane;ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 415.32 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[2-bromo-6-(4,4-difluorocyclohexen-1-yl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 170757005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).