2-propan-2-yl-3-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propoxy]cyclohexa-1,3-diene

C14H18F6O2 — CID 163524903

IUPAC2-propan-2-yl-3-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propoxy]cyclohexa-1,3-diene
SMILESCOC(COC1=CCCC=C1C(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6O2/c1-9(2)10-6-4-5-7-11(10)22-8-12(21-3,13(15,16)17)14(18,19)20/h6-7,9H,4-5,8H2,1-3H3
InChIKeyDNXMGCSAIYZXRH-UHFFFAOYSA-N
MW332.28 g/mol
LogP4.77
Rot. Bonds5

About 2-propan-2-yl-3-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propoxy]cyclohexa-1,3-diene

2-propan-2-yl-3-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propoxy]cyclohexa-1,3-diene (PubChem CID 163524903) has the molecular formula C14H18F6O2 and a molecular weight of 332.28 g/mol. Its IUPAC name is 2-propan-2-yl-3-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propoxy]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-propan-2-yl-3-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propoxy]cyclohexa-1,3-diene
PubChem CID163524903
Molecular FormulaC14H18F6O2
Molecular Weight332.28 g/mol
Exact Mass332.12
IUPAC Name2-propan-2-yl-3-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propoxy]cyclohexa-1,3-diene
SMILESCOC(COC1=CCCC=C1C(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6O2/c1-9(2)10-6-4-5-7-11(10)22-8-12(21-3,13(15,16)17)14(18,19)20/h6-7,9H,4-5,8H2,1-3H3
InChIKeyDNXMGCSAIYZXRH-UHFFFAOYSA-N
XLogP4.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propoxy]cyclohexa-1,3-diene?
The IUPAC name of 2-propan-2-yl-3-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propoxy]cyclohexa-1,3-diene (CID 163524903) is 2-propan-2-yl-3-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propoxy]cyclohexa-1,3-diene.
What is the SMILES notation for 2-propan-2-yl-3-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propoxy]cyclohexa-1,3-diene?
The canonical SMILES for 2-propan-2-yl-3-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propoxy]cyclohexa-1,3-diene is COC(COC1=CCCC=C1C(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-propan-2-yl-3-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propoxy]cyclohexa-1,3-diene?
The InChIKey is DNXMGCSAIYZXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O2/c1-9(2)10-6-4-5-7-11(10)22-8-12(21-3,13(15,16)17)14(18,19)20/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 2-propan-2-yl-3-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propoxy]cyclohexa-1,3-diene?
2-propan-2-yl-3-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propoxy]cyclohexa-1,3-diene has a molecular weight of 332.28 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propoxy]cyclohexa-1,3-diene is sourced from PubChem (CID 163524903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).