6-chloro-1-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene

C8H8ClF3O — CID 19736996

IUPAC6-chloro-1-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1=CC=CCC1(Cl)C(F)(F)F
InChIInChI=1S/C8H8ClF3O/c1-13-6-4-2-3-5-7(6,9)8(10,11)12/h2-4H,5H2,1H3
InChIKeyYEJDBYXRRKMPFU-UHFFFAOYSA-N
MW212.60 g/mol
LogP3.02
Rot. Bonds1

About 6-chloro-1-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene

6-chloro-1-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 19736996) has the molecular formula C8H8ClF3O and a molecular weight of 212.60 g/mol. Its IUPAC name is 6-chloro-1-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-chloro-1-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID19736996
Molecular FormulaC8H8ClF3O
Molecular Weight212.60 g/mol
Exact Mass212.02
IUPAC Name6-chloro-1-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1=CC=CCC1(Cl)C(F)(F)F
InChIInChI=1S/C8H8ClF3O/c1-13-6-4-2-3-5-7(6,9)8(10,11)12/h2-4H,5H2,1H3
InChIKeyYEJDBYXRRKMPFU-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.60
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 6-chloro-1-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene (CID 19736996) is 6-chloro-1-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 6-chloro-1-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 6-chloro-1-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene is COC1=CC=CCC1(Cl)C(F)(F)F.
What is the InChIKey of 6-chloro-1-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is YEJDBYXRRKMPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3O/c1-13-6-4-2-3-5-7(6,9)8(10,11)12/h2-4H,5H2,1H3.
What are the key properties of 6-chloro-1-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene?
6-chloro-1-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 212.60 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 19736996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).