1-methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene

C9H11F3O — CID 70262540

IUPAC1-methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1=C(C)C=CC(C(F)(F)F)C1
InChIInChI=1S/C9H11F3O/c1-6-3-4-7(9(10,11)12)5-8(6)13-2/h3-4,7H,5H2,1-2H3
InChIKeyNFNXLSOBZHRRRX-UHFFFAOYSA-N
MW192.18 g/mol
LogP3.05
Rot. Bonds1

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

1-methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 70262540) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is 1-methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID70262540
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name1-methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1=C(C)C=CC(C(F)(F)F)C1
InChIInChI=1S/C9H11F3O/c1-6-3-4-7(9(10,11)12)5-8(6)13-2/h3-4,7H,5H2,1-2H3
InChIKeyNFNXLSOBZHRRRX-UHFFFAOYSA-N
XLogP3.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 18671954
6-Chloro-1-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 19736996
1-Methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 23137248
1-Methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 53942068
(5R)-2-fluoro-1-methoxy-5-methylcyclohexa-1,3-diene
CID 66580607
(5S)-5-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68330515
(6S)-6-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68348284
3-Ethyl-2-fluoro-1-methoxy-5,6-dimethylcyclohexa-1,3-diene
CID 68381402
3-Fluoro-1-methoxy-6-methylcyclohexa-1,3-diene
CID 70225784
5-Ethenyl-6,6-difluoro-2-methoxycyclohexa-1,3-diene
CID 70273700
4-Fluoro-1-methoxy-2,6-dimethylcyclohexa-1,3-diene
CID 70331713
2-(3-Methylcyclohexa-1,3-dien-1-yl)oxy-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 71233033

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 70262540) is 1-methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene is COC1=C(C)C=CC(C(F)(F)F)C1.
What is the InChIKey of 1-methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is NFNXLSOBZHRRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O/c1-6-3-4-7(9(10,11)12)5-8(6)13-2/h3-4,7H,5H2,1-2H3.
What are the key properties of 1-methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
1-methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 192.18 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 70262540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).