5-(methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene

C9H11F3O — CID 89270545

IUPAC5-(methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOCC1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C9H11F3O/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2,4-5,7H,3,6H2,1H3
InChIKeySRJQCQRACTYRRD-UHFFFAOYSA-N
MW192.18 g/mol
LogP2.70
Rot. Bonds2

About 5-(methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene

5-(methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 89270545) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is 5-(methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID89270545
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name5-(methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOCC1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C9H11F3O/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2,4-5,7H,3,6H2,1H3
InChIKeySRJQCQRACTYRRD-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 89270545) is 5-(methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene is COCC1C=CC(C(F)(F)F)=CC1.
What is the InChIKey of 5-(methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is SRJQCQRACTYRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2,4-5,7H,3,6H2,1H3.
What are the key properties of 5-(methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene?
5-(methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 192.18 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89270545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).