(2,3-difluoro-4-methylcyclohexa-1,5-dien-1-yl) 4-methylcyclohexane-1-carboxylate

C15H20F2O2 — CID 20742508

IUPAC(2,3-difluoro-4-methylcyclohexa-1,5-dien-1-yl) 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OC2=C(F)C(F)C(C)C=C2)CC1
InChIInChI=1S/C15H20F2O2/c1-9-3-6-11(7-4-9)15(18)19-12-8-5-10(2)13(16)14(12)17/h5,8-11,13H,3-4,6-7H2,1-2H3
InChIKeyHANFGHMSANDNDV-UHFFFAOYSA-N
MW270.32 g/mol
LogP4.08
Rot. Bonds2

About (2,3-difluoro-4-methylcyclohexa-1,5-dien-1-yl) 4-methylcyclohexane-1-carboxylate

(2,3-difluoro-4-methylcyclohexa-1,5-dien-1-yl) 4-methylcyclohexane-1-carboxylate (PubChem CID 20742508) has the molecular formula C15H20F2O2 and a molecular weight of 270.32 g/mol. Its IUPAC name is (2,3-difluoro-4-methylcyclohexa-1,5-dien-1-yl) 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluoro-4-methylcyclohexa-1,5-dien-1-yl) 4-methylcyclohexane-1-carboxylate
PubChem CID20742508
Molecular FormulaC15H20F2O2
Molecular Weight270.32 g/mol
Exact Mass270.14
IUPAC Name(2,3-difluoro-4-methylcyclohexa-1,5-dien-1-yl) 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OC2=C(F)C(F)C(C)C=C2)CC1
InChIInChI=1S/C15H20F2O2/c1-9-3-6-11(7-4-9)15(18)19-12-8-5-10(2)13(16)14(12)17/h5,8-11,13H,3-4,6-7H2,1-2H3
InChIKeyHANFGHMSANDNDV-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-methylcyclohexa-1,5-dien-1-yl) 4-methylcyclohexane-1-carboxylate?
The IUPAC name of (2,3-difluoro-4-methylcyclohexa-1,5-dien-1-yl) 4-methylcyclohexane-1-carboxylate (CID 20742508) is (2,3-difluoro-4-methylcyclohexa-1,5-dien-1-yl) 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (2,3-difluoro-4-methylcyclohexa-1,5-dien-1-yl) 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for (2,3-difluoro-4-methylcyclohexa-1,5-dien-1-yl) 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)OC2=C(F)C(F)C(C)C=C2)CC1.
What is the InChIKey of (2,3-difluoro-4-methylcyclohexa-1,5-dien-1-yl) 4-methylcyclohexane-1-carboxylate?
The InChIKey is HANFGHMSANDNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O2/c1-9-3-6-11(7-4-9)15(18)19-12-8-5-10(2)13(16)14(12)17/h5,8-11,13H,3-4,6-7H2,1-2H3.
What are the key properties of (2,3-difluoro-4-methylcyclohexa-1,5-dien-1-yl) 4-methylcyclohexane-1-carboxylate?
(2,3-difluoro-4-methylcyclohexa-1,5-dien-1-yl) 4-methylcyclohexane-1-carboxylate has a molecular weight of 270.32 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-methylcyclohexa-1,5-dien-1-yl) 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 20742508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).