(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl butanoate

C11H14F2O2 — CID 154178498

IUPAC(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl butanoate
SMILESCCCC(=O)OCC1=CCC(F)(F)C=C1
InChIInChI=1S/C11H14F2O2/c1-2-3-10(14)15-8-9-4-6-11(12,13)7-5-9/h4-6H,2-3,7-8H2,1H3
InChIKeyJIEILKWQYVIUEV-UHFFFAOYSA-N
MW216.23 g/mol
LogP2.85
Rot. Bonds4

About (4,4-difluorocyclohexa-1,5-dien-1-yl)methyl butanoate

(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl butanoate (PubChem CID 154178498) has the molecular formula C11H14F2O2 and a molecular weight of 216.23 g/mol. Its IUPAC name is (4,4-difluorocyclohexa-1,5-dien-1-yl)methyl butanoate.

Molecular Properties

Compound Name(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl butanoate
PubChem CID154178498
Molecular FormulaC11H14F2O2
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl butanoate
SMILESCCCC(=O)OCC1=CCC(F)(F)C=C1
InChIInChI=1S/C11H14F2O2/c1-2-3-10(14)15-8-9-4-6-11(12,13)7-5-9/h4-6H,2-3,7-8H2,1H3
InChIKeyJIEILKWQYVIUEV-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexa-1,5-dien-1-yl)methyl butanoate?
The IUPAC name of (4,4-difluorocyclohexa-1,5-dien-1-yl)methyl butanoate (CID 154178498) is (4,4-difluorocyclohexa-1,5-dien-1-yl)methyl butanoate.
What is the SMILES notation for (4,4-difluorocyclohexa-1,5-dien-1-yl)methyl butanoate?
The canonical SMILES for (4,4-difluorocyclohexa-1,5-dien-1-yl)methyl butanoate is CCCC(=O)OCC1=CCC(F)(F)C=C1.
What is the InChIKey of (4,4-difluorocyclohexa-1,5-dien-1-yl)methyl butanoate?
The InChIKey is JIEILKWQYVIUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O2/c1-2-3-10(14)15-8-9-4-6-11(12,13)7-5-9/h4-6H,2-3,7-8H2,1H3.
What are the key properties of (4,4-difluorocyclohexa-1,5-dien-1-yl)methyl butanoate?
(4,4-difluorocyclohexa-1,5-dien-1-yl)methyl butanoate has a molecular weight of 216.23 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexa-1,5-dien-1-yl)methyl butanoate is sourced from PubChem (CID 154178498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).