6-methoxy-2,5-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-diene

C16H17F3O — CID 147368987

IUPAC6-methoxy-2,5-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-diene
SMILESCOC1C=C(C)C=CC1(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3O/c1-11-8-9-15(2,14(10-11)20-3)12-4-6-13(7-5-12)16(17,18)19/h4-10,14H,1-3H3
InChIKeyDISNGJBNALWDNN-UHFFFAOYSA-N
MW282.31 g/mol
LogP4.49
Rot. Bonds2

About 6-methoxy-2,5-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-diene

6-methoxy-2,5-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-diene (PubChem CID 147368987) has the molecular formula C16H17F3O and a molecular weight of 282.31 g/mol. Its IUPAC name is 6-methoxy-2,5-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-methoxy-2,5-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-diene
PubChem CID147368987
Molecular FormulaC16H17F3O
Molecular Weight282.31 g/mol
Exact Mass282.12
IUPAC Name6-methoxy-2,5-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-diene
SMILESCOC1C=C(C)C=CC1(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3O/c1-11-8-9-15(2,14(10-11)20-3)12-4-6-13(7-5-12)16(17,18)19/h4-10,14H,1-3H3
InChIKeyDISNGJBNALWDNN-UHFFFAOYSA-N
XLogP4.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,5-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-diene?
The IUPAC name of 6-methoxy-2,5-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-diene (CID 147368987) is 6-methoxy-2,5-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-diene.
What is the SMILES notation for 6-methoxy-2,5-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-diene?
The canonical SMILES for 6-methoxy-2,5-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-diene is COC1C=C(C)C=CC1(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-methoxy-2,5-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-diene?
The InChIKey is DISNGJBNALWDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O/c1-11-8-9-15(2,14(10-11)20-3)12-4-6-13(7-5-12)16(17,18)19/h4-10,14H,1-3H3.
What are the key properties of 6-methoxy-2,5-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-diene?
6-methoxy-2,5-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-diene has a molecular weight of 282.31 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,5-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-diene is sourced from PubChem (CID 147368987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).