ethane;7-methyl-1-(trifluoromethoxy)cyclohepta-1,3-diene

C11H17F3O — CID 143573878

IUPACethane;7-methyl-1-(trifluoromethoxy)cyclohepta-1,3-diene
SMILESCC.CC1CCC=CC=C1OC(F)(F)F
InChIInChI=1S/C9H11F3O.C2H6/c1-7-5-3-2-4-6-8(7)13-9(10,11)12;1-2/h2,4,6-7H,3,5H2,1H3;1-2H3
InChIKeyGRGGZZCQPNIXJL-UHFFFAOYSA-N
MW222.25 g/mol
LogP4.42
Rot. Bonds1

About ethane;7-methyl-1-(trifluoromethoxy)cyclohepta-1,3-diene

ethane;7-methyl-1-(trifluoromethoxy)cyclohepta-1,3-diene (PubChem CID 143573878) has the molecular formula C11H17F3O and a molecular weight of 222.25 g/mol. Its IUPAC name is ethane;7-methyl-1-(trifluoromethoxy)cyclohepta-1,3-diene.

Molecular Properties

Compound Nameethane;7-methyl-1-(trifluoromethoxy)cyclohepta-1,3-diene
PubChem CID143573878
Molecular FormulaC11H17F3O
Molecular Weight222.25 g/mol
Exact Mass222.12
IUPAC Nameethane;7-methyl-1-(trifluoromethoxy)cyclohepta-1,3-diene
SMILESCC.CC1CCC=CC=C1OC(F)(F)F
InChIInChI=1S/C9H11F3O.C2H6/c1-7-5-3-2-4-6-8(7)13-9(10,11)12;1-2/h2,4,6-7H,3,5H2,1H3;1-2H3
InChIKeyGRGGZZCQPNIXJL-UHFFFAOYSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(5S)-5-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68330515
(6S)-6-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68348284
6-Methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 77487276
1-(4-Fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
CID 123396471
5-Ethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 123769168
4-Fluoro-5-propan-2-yl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 126486242
5-Fluoro-1,5-dimethyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
CID 132044460
1,5-Dimethyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
CID 142222480
(3E,5Z)-4-(difluoromethoxy)-5-ethylidene-7-methylocta-1,3-diene
CID 143250931
(2E,4Z)-3,8-dimethyl-6-methylidene-2-(trifluoromethoxy)nona-2,4-diene
CID 143344039
1-(Difluoromethoxy)-5-(2-methylpropyl)cyclohepta-1,3,5-triene
CID 143345609
(1E,6Z)-2-methyl-6-(2-methylpropyl)-1-(trifluoromethoxy)cyclonona-1,3,6-triene
CID 143346201

Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-1-(trifluoromethoxy)cyclohepta-1,3-diene?
The IUPAC name of ethane;7-methyl-1-(trifluoromethoxy)cyclohepta-1,3-diene (CID 143573878) is ethane;7-methyl-1-(trifluoromethoxy)cyclohepta-1,3-diene.
What is the SMILES notation for ethane;7-methyl-1-(trifluoromethoxy)cyclohepta-1,3-diene?
The canonical SMILES for ethane;7-methyl-1-(trifluoromethoxy)cyclohepta-1,3-diene is CC.CC1CCC=CC=C1OC(F)(F)F.
What is the InChIKey of ethane;7-methyl-1-(trifluoromethoxy)cyclohepta-1,3-diene?
The InChIKey is GRGGZZCQPNIXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O.C2H6/c1-7-5-3-2-4-6-8(7)13-9(10,11)12;1-2/h2,4,6-7H,3,5H2,1H3;1-2H3.
What are the key properties of ethane;7-methyl-1-(trifluoromethoxy)cyclohepta-1,3-diene?
ethane;7-methyl-1-(trifluoromethoxy)cyclohepta-1,3-diene has a molecular weight of 222.25 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-1-(trifluoromethoxy)cyclohepta-1,3-diene is sourced from PubChem (CID 143573878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).