1-(difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene

C12H16F2O — CID 143345609

IUPAC1-(difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene
SMILESCC(C)CC1=CCC(OC(F)F)=CC=C1
InChIInChI=1S/C12H16F2O/c1-9(2)8-10-4-3-5-11(7-6-10)15-12(13)14/h3-6,9,12H,7-8H2,1-2H3
InChIKeyDYXUJQZYTWMWKX-UHFFFAOYSA-N
MW214.25 g/mol
LogP4.04
Rot. Bonds4

About 1-(difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene

1-(difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene (PubChem CID 143345609) has the molecular formula C12H16F2O and a molecular weight of 214.25 g/mol. Its IUPAC name is 1-(difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-(difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene
PubChem CID143345609
Molecular FormulaC12H16F2O
Molecular Weight214.25 g/mol
Exact Mass214.12
IUPAC Name1-(difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene
SMILESCC(C)CC1=CCC(OC(F)F)=CC=C1
InChIInChI=1S/C12H16F2O/c1-9(2)8-10-4-3-5-11(7-6-10)15-12(13)14/h3-6,9,12H,7-8H2,1-2H3
InChIKeyDYXUJQZYTWMWKX-UHFFFAOYSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Triisopropyloxepine
CID 129804032
1-Methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70262540
1-(2,2-Difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene
CID 90932075
2,3-Dimethyl-7-(2,2,2-trifluoroethoxy)undeca-1,6,9-triene
CID 91235536
(7S)-7-ethyl-4-fluoro-6-methoxy-1,2-dimethylcyclohepta-1,3,5-triene
CID 130223978
4-Propyl-2-(trifluoromethyl)oxepine
CID 135172323
3,5-Diethyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene;ethane
CID 143342672
(2E,4Z)-3,8-dimethyl-6-methylidene-2-(trifluoromethoxy)nona-2,4-diene
CID 143344039
Ethane;5-ethyl-2-fluoro-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
CID 143345642
(1E,6Z)-2-methyl-6-(2-methylpropyl)-1-(trifluoromethoxy)cyclonona-1,3,6-triene
CID 143346201
(2E,5E)-3-(difluoromethoxy)-6,8-dimethylnona-2,5-diene
CID 143346376
Ethane;7-methyl-1-(trifluoromethoxy)cyclohepta-1,3-diene
CID 143573878

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene?
The IUPAC name of 1-(difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene (CID 143345609) is 1-(difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 1-(difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 1-(difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene is CC(C)CC1=CCC(OC(F)F)=CC=C1.
What is the InChIKey of 1-(difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene?
The InChIKey is DYXUJQZYTWMWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O/c1-9(2)8-10-4-3-5-11(7-6-10)15-12(13)14/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of 1-(difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene?
1-(difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene has a molecular weight of 214.25 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 143345609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).