2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene

C15H17F3O — CID 70961052

IUPAC2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene
SMILESCOCC1C=C(C)C(C2C=C(F)C=C(F)C2)=CC1F
InChIInChI=1S/C15H17F3O/c1-9-3-11(8-19-2)15(18)7-14(9)10-4-12(16)6-13(17)5-10/h3-4,6-7,10-11,15H,5,8H2,1-2H3
InChIKeyTWOIRPICUPDTTG-UHFFFAOYSA-N
MW270.29 g/mol
LogP4.20
Rot. Bonds3

About 2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene

2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene (PubChem CID 70961052) has the molecular formula C15H17F3O and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene
PubChem CID70961052
Molecular FormulaC15H17F3O
Molecular Weight270.29 g/mol
Exact Mass270.12
IUPAC Name2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene
SMILESCOCC1C=C(C)C(C2C=C(F)C=C(F)C2)=CC1F
InChIInChI=1S/C15H17F3O/c1-9-3-11(8-19-2)15(18)7-14(9)10-4-12(16)6-13(17)5-10/h3-4,6-7,10-11,15H,5,8H2,1-2H3
InChIKeyTWOIRPICUPDTTG-UHFFFAOYSA-N
XLogP4.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene?
The IUPAC name of 2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene (CID 70961052) is 2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene is COCC1C=C(C)C(C2C=C(F)C=C(F)C2)=CC1F.
What is the InChIKey of 2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene?
The InChIKey is TWOIRPICUPDTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O/c1-9-3-11(8-19-2)15(18)7-14(9)10-4-12(16)6-13(17)5-10/h3-4,6-7,10-11,15H,5,8H2,1-2H3.
What are the key properties of 2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene?
2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene has a molecular weight of 270.29 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-6-fluoro-5-(methoxymethyl)-3-methylcyclohexa-1,3-diene is sourced from PubChem (CID 70961052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).