1-[1-(2-ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene

C16H26F2O — CID 70950800

IUPAC1-[1-(2-ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene
SMILESCCCC(CC)COC(C)C1=CC=C(CF)C(F)C1
InChIInChI=1S/C16H26F2O/c1-4-6-13(5-2)11-19-12(3)14-7-8-15(10-17)16(18)9-14/h7-8,12-13,16H,4-6,9-11H2,1-3H3
InChIKeyRYCKKTBEFYRFNG-UHFFFAOYSA-N
MW272.38 g/mol
LogP4.78
Rot. Bonds8

About 1-[1-(2-ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene

1-[1-(2-ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene (PubChem CID 70950800) has the molecular formula C16H26F2O and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-[1-(2-ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[1-(2-ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene
PubChem CID70950800
Molecular FormulaC16H26F2O
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name1-[1-(2-ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene
SMILESCCCC(CC)COC(C)C1=CC=C(CF)C(F)C1
InChIInChI=1S/C16H26F2O/c1-4-6-13(5-2)11-19-12(3)14-7-8-15(10-17)16(18)9-14/h7-8,12-13,16H,4-6,9-11H2,1-3H3
InChIKeyRYCKKTBEFYRFNG-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Rose oxide
CID 27866
Rose oxide, cis-(-)-
CID 1712087
Rose oxide, trans-(-)-
CID 7093102
Rose oxide, cis-(+)-
CID 6432154
Rose oxide, trans-(+)-
CID 1712086
cis-3-Ethoxy-p-menth-1-ene
CID 85842332
Lanceoloxide
CID 91749733
(4S)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane
CID 71774530
6,6-Difluoro-5-methyl-2-[2-(4-methylcyclohex-3-en-1-yl)ethyl]-2,3-dihydropyran
CID 54054039
2-(4-Propylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 54552566
2-(4-Heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56610682
2-(4-Pentylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56623291

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-[1-(2-ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene (CID 70950800) is 1-[1-(2-ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-[1-(2-ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-[1-(2-ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene is CCCC(CC)COC(C)C1=CC=C(CF)C(F)C1.
What is the InChIKey of 1-[1-(2-ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene?
The InChIKey is RYCKKTBEFYRFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2O/c1-4-6-13(5-2)11-19-12(3)14-7-8-15(10-17)16(18)9-14/h7-8,12-13,16H,4-6,9-11H2,1-3H3.
What are the key properties of 1-[1-(2-ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene?
1-[1-(2-ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene has a molecular weight of 272.38 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 70950800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).