2-(2-bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene

C10H13BrF2O — CID 22913619

IUPAC2-(2-bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene
SMILESCCOC1(F)C=CC(CCBr)=CC1F
InChIInChI=1S/C10H13BrF2O/c1-2-14-10(13)5-3-8(4-6-11)7-9(10)12/h3,5,7,9H,2,4,6H2,1H3
InChIKeyLYCKAJBWOFYHSL-UHFFFAOYSA-N
MW267.11 g/mol
LogP3.31
Rot. Bonds4

About 2-(2-bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene

2-(2-bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene (PubChem CID 22913619) has the molecular formula C10H13BrF2O and a molecular weight of 267.11 g/mol. Its IUPAC name is 2-(2-bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(2-bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene
PubChem CID22913619
Molecular FormulaC10H13BrF2O
Molecular Weight267.11 g/mol
Exact Mass266.01
IUPAC Name2-(2-bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene
SMILESCCOC1(F)C=CC(CCBr)=CC1F
InChIInChI=1S/C10H13BrF2O/c1-2-14-10(13)5-3-8(4-6-11)7-9(10)12/h3,5,7,9H,2,4,6H2,1H3
InChIKeyLYCKAJBWOFYHSL-UHFFFAOYSA-N
XLogP3.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.11
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene?
The IUPAC name of 2-(2-bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene (CID 22913619) is 2-(2-bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene.
What is the SMILES notation for 2-(2-bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene?
The canonical SMILES for 2-(2-bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene is CCOC1(F)C=CC(CCBr)=CC1F.
What is the InChIKey of 2-(2-bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene?
The InChIKey is LYCKAJBWOFYHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF2O/c1-2-14-10(13)5-3-8(4-6-11)7-9(10)12/h3,5,7,9H,2,4,6H2,1H3.
What are the key properties of 2-(2-bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene?
2-(2-bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene has a molecular weight of 267.11 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 22913619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).