4-(2,2-difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene

C15H22F2O — CID 91198045

IUPAC4-(2,2-difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene
SMILESCCCCC(C)C1=CC=C(OCC(F)F)C=CC1
InChIInChI=1S/C15H22F2O/c1-3-4-6-12(2)13-7-5-8-14(10-9-13)18-11-15(16)17/h5,8-10,12,15H,3-4,6-7,11H2,1-2H3
InChIKeyQAERGIBDOXCKSS-UHFFFAOYSA-N
MW256.34 g/mol
LogP4.86
Rot. Bonds7

About 4-(2,2-difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene

4-(2,2-difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene (PubChem CID 91198045) has the molecular formula C15H22F2O and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene
PubChem CID91198045
Molecular FormulaC15H22F2O
Molecular Weight256.34 g/mol
Exact Mass256.16
IUPAC Name4-(2,2-difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene
SMILESCCCCC(C)C1=CC=C(OCC(F)F)C=CC1
InChIInChI=1S/C15H22F2O/c1-3-4-6-12(2)13-7-5-8-14(10-9-13)18-11-15(16)17/h5,8-10,12,15H,3-4,6-7,11H2,1-2H3
InChIKeyQAERGIBDOXCKSS-UHFFFAOYSA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.86
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
(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
[2-Methyl-6-methylidene-4-(2,2,2-trifluoroethoxy)octa-2,4-dienyl]cyclopropane
CID 91103722
3-(2,2-Difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene
CID 91231528

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene (CID 91198045) is 4-(2,2-difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene is CCCCC(C)C1=CC=C(OCC(F)F)C=CC1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene?
The InChIKey is QAERGIBDOXCKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O/c1-3-4-6-12(2)13-7-5-8-14(10-9-13)18-11-15(16)17/h5,8-10,12,15H,3-4,6-7,11H2,1-2H3.
What are the key properties of 4-(2,2-difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene?
4-(2,2-difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene has a molecular weight of 256.34 g/mol, XLogP of 4.86, 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-hexan-2-ylcyclohepta-1,3,5-triene is sourced from PubChem (CID 91198045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).