4-(2,2-difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene

C16H24F2O — CID 91552862

IUPAC4-(2,2-difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene
SMILESCCCC(C)C(C)C1=CC=C(OCC(F)F)C=CC1
InChIInChI=1S/C16H24F2O/c1-4-6-12(2)13(3)14-7-5-8-15(10-9-14)19-11-16(17)18/h5,8-10,12-13,16H,4,6-7,11H2,1-3H3
InChIKeyXEPGWJVXPYQGLI-UHFFFAOYSA-N
MW270.36 g/mol
LogP5.11
Rot. Bonds7

About 4-(2,2-difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene

4-(2,2-difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene (PubChem CID 91552862) has the molecular formula C16H24F2O and a molecular weight of 270.36 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene
PubChem CID91552862
Molecular FormulaC16H24F2O
Molecular Weight270.36 g/mol
Exact Mass270.18
IUPAC Name4-(2,2-difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene
SMILESCCCC(C)C(C)C1=CC=C(OCC(F)F)C=CC1
InChIInChI=1S/C16H24F2O/c1-4-6-12(2)13(3)14-7-5-8-15(10-9-14)19-11-16(17)18/h5,8-10,12-13,16H,4,6-7,11H2,1-3H3
InChIKeyXEPGWJVXPYQGLI-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.36
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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
2-(4-Butylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56631849
2-(4-Hexylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56637028
2-(4-Ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56639468
5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene
CID 71103025
(3Z,5Z)-2-(difluoromethoxy)-5-ethylidene-7-methylnona-1,3-diene
CID 88267604
(3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene
CID 88953273
6-[(1Z,5Z,7Z)-9-fluoro-7-methyl-3-methylidenedeca-1,5,7-trienyl]-3,5-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-pyran
CID 89259496
8-Methyl-1-propan-2-yl-4-(2,2,2-trifluoroethoxy)cycloocta-1,3,5-triene
CID 91033486
4-(2,2-Difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene
CID 91198045

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene (CID 91552862) is 4-(2,2-difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene is CCCC(C)C(C)C1=CC=C(OCC(F)F)C=CC1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene?
The InChIKey is XEPGWJVXPYQGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2O/c1-4-6-12(2)13(3)14-7-5-8-15(10-9-14)19-11-16(17)18/h5,8-10,12-13,16H,4,6-7,11H2,1-3H3.
What are the key properties of 4-(2,2-difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene?
4-(2,2-difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene has a molecular weight of 270.36 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 91552862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).