4-methoxy-5-methyl-1-(trifluoromethyl)cyclohepta-1,3-diene

C10H13F3O — CID 167200119

IUPAC4-methoxy-5-methyl-1-(trifluoromethyl)cyclohepta-1,3-diene
SMILESCOC1=CC=C(C(F)(F)F)CCC1C
InChIInChI=1S/C10H13F3O/c1-7-3-4-8(10(11,12)13)5-6-9(7)14-2/h5-7H,3-4H2,1-2H3
InChIKeyBDDUFUANGWKBME-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.44
Rot. Bonds1

About 4-methoxy-5-methyl-1-(trifluoromethyl)cyclohepta-1,3-diene

4-methoxy-5-methyl-1-(trifluoromethyl)cyclohepta-1,3-diene (PubChem CID 167200119) has the molecular formula C10H13F3O and a molecular weight of 206.21 g/mol. Its IUPAC name is 4-methoxy-5-methyl-1-(trifluoromethyl)cyclohepta-1,3-diene.

Molecular Properties

Compound Name4-methoxy-5-methyl-1-(trifluoromethyl)cyclohepta-1,3-diene
PubChem CID167200119
Molecular FormulaC10H13F3O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name4-methoxy-5-methyl-1-(trifluoromethyl)cyclohepta-1,3-diene
SMILESCOC1=CC=C(C(F)(F)F)CCC1C
InChIInChI=1S/C10H13F3O/c1-7-3-4-8(10(11,12)13)5-6-9(7)14-2/h5-7H,3-4H2,1-2H3
InChIKeyBDDUFUANGWKBME-UHFFFAOYSA-N
XLogP3.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-methyl-1-(trifluoromethyl)cyclohepta-1,3-diene?
The IUPAC name of 4-methoxy-5-methyl-1-(trifluoromethyl)cyclohepta-1,3-diene (CID 167200119) is 4-methoxy-5-methyl-1-(trifluoromethyl)cyclohepta-1,3-diene.
What is the SMILES notation for 4-methoxy-5-methyl-1-(trifluoromethyl)cyclohepta-1,3-diene?
The canonical SMILES for 4-methoxy-5-methyl-1-(trifluoromethyl)cyclohepta-1,3-diene is COC1=CC=C(C(F)(F)F)CCC1C.
What is the InChIKey of 4-methoxy-5-methyl-1-(trifluoromethyl)cyclohepta-1,3-diene?
The InChIKey is BDDUFUANGWKBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O/c1-7-3-4-8(10(11,12)13)5-6-9(7)14-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 4-methoxy-5-methyl-1-(trifluoromethyl)cyclohepta-1,3-diene?
4-methoxy-5-methyl-1-(trifluoromethyl)cyclohepta-1,3-diene has a molecular weight of 206.21 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-methyl-1-(trifluoromethyl)cyclohepta-1,3-diene is sourced from PubChem (CID 167200119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).