2-chloro-5-ethoxy-5-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene

C11H14ClF3O — CID 70385762

IUPAC2-chloro-5-ethoxy-5-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene
SMILESCCOC1(CCC(F)(F)F)C=CC(Cl)=CC1
InChIInChI=1S/C11H14ClF3O/c1-2-16-10(7-8-11(13,14)15)5-3-9(12)4-6-10/h3-5H,2,6-8H2,1H3
InChIKeyUBIHCUWKSLKYQD-UHFFFAOYSA-N
MW254.68 g/mol
LogP4.19
Rot. Bonds4

About 2-chloro-5-ethoxy-5-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene

2-chloro-5-ethoxy-5-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene (PubChem CID 70385762) has the molecular formula C11H14ClF3O and a molecular weight of 254.68 g/mol. Its IUPAC name is 2-chloro-5-ethoxy-5-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-5-ethoxy-5-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene
PubChem CID70385762
Molecular FormulaC11H14ClF3O
Molecular Weight254.68 g/mol
Exact Mass254.07
IUPAC Name2-chloro-5-ethoxy-5-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene
SMILESCCOC1(CCC(F)(F)F)C=CC(Cl)=CC1
InChIInChI=1S/C11H14ClF3O/c1-2-16-10(7-8-11(13,14)15)5-3-9(12)4-6-10/h3-5H,2,6-8H2,1H3
InChIKeyUBIHCUWKSLKYQD-UHFFFAOYSA-N
XLogP4.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-ethoxy-5-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene?
The IUPAC name of 2-chloro-5-ethoxy-5-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene (CID 70385762) is 2-chloro-5-ethoxy-5-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-5-ethoxy-5-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-5-ethoxy-5-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene is CCOC1(CCC(F)(F)F)C=CC(Cl)=CC1.
What is the InChIKey of 2-chloro-5-ethoxy-5-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene?
The InChIKey is UBIHCUWKSLKYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3O/c1-2-16-10(7-8-11(13,14)15)5-3-9(12)4-6-10/h3-5H,2,6-8H2,1H3.
What are the key properties of 2-chloro-5-ethoxy-5-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene?
2-chloro-5-ethoxy-5-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene has a molecular weight of 254.68 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-ethoxy-5-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene is sourced from PubChem (CID 70385762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).