2-chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene

C8H8ClF3O — CID 23137236

IUPAC2-chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1=CC(Cl)=C(C(F)(F)F)CC1
InChIInChI=1S/C8H8ClF3O/c1-13-5-2-3-6(7(9)4-5)8(10,11)12/h4H,2-3H2,1H3
InChIKeyALBLZKVLJJRRJB-UHFFFAOYSA-N
MW212.60 g/mol
LogP3.37
Rot. Bonds1

About 2-chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene

2-chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 23137236) has the molecular formula C8H8ClF3O and a molecular weight of 212.60 g/mol. Its IUPAC name is 2-chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID23137236
Molecular FormulaC8H8ClF3O
Molecular Weight212.60 g/mol
Exact Mass212.02
IUPAC Name2-chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1=CC(Cl)=C(C(F)(F)F)CC1
InChIInChI=1S/C8H8ClF3O/c1-13-5-2-3-6(7(9)4-5)8(10,11)12/h4H,2-3H2,1H3
InChIKeyALBLZKVLJJRRJB-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 23137236) is 2-chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene is COC1=CC(Cl)=C(C(F)(F)F)CC1.
What is the InChIKey of 2-chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is ALBLZKVLJJRRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3O/c1-13-5-2-3-6(7(9)4-5)8(10,11)12/h4H,2-3H2,1H3.
What are the key properties of 2-chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
2-chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 212.60 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 23137236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).