4-[(1R)-1-methoxyethyl]-2,7-bis(trifluoromethyl)cyclohepta-1,3,5-triene

C12H12F6O — CID 142807965

IUPAC4-[(1R)-1-methoxyethyl]-2,7-bis(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCO[C@H](C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)C=C1
InChIInChI=1S/C12H12F6O/c1-7(19-2)8-3-4-9(11(13,14)15)6-10(5-8)12(16,17)18/h3-7,9H,1-2H3/t7-,9?/m1/s1
InChIKeySVTOEFNPBBBZJN-YOXFSPIKSA-N
MW286.22 g/mol
LogP4.18
Rot. Bonds2

About 4-[(1R)-1-methoxyethyl]-2,7-bis(trifluoromethyl)cyclohepta-1,3,5-triene

4-[(1R)-1-methoxyethyl]-2,7-bis(trifluoromethyl)cyclohepta-1,3,5-triene (PubChem CID 142807965) has the molecular formula C12H12F6O and a molecular weight of 286.22 g/mol. Its IUPAC name is 4-[(1R)-1-methoxyethyl]-2,7-bis(trifluoromethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-[(1R)-1-methoxyethyl]-2,7-bis(trifluoromethyl)cyclohepta-1,3,5-triene
PubChem CID142807965
Molecular FormulaC12H12F6O
Molecular Weight286.22 g/mol
Exact Mass286.08
IUPAC Name4-[(1R)-1-methoxyethyl]-2,7-bis(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCO[C@H](C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)C=C1
InChIInChI=1S/C12H12F6O/c1-7(19-2)8-3-4-9(11(13,14)15)6-10(5-8)12(16,17)18/h3-7,9H,1-2H3/t7-,9?/m1/s1
InChIKeySVTOEFNPBBBZJN-YOXFSPIKSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Methyl-2-(2,2,2-trifluoro-1-methoxyethyl)cyclohexa-1,3-diene
CID 68215925
2-Fluoro-6-methoxy-1-methylcyclohexa-1,3-diene
CID 68381504
5-Fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70299536
2-Propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70831056
6-Fluoro-2-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 88986443
2-Methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 88986472
(3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene
CID 89119646
5-Methyl-6-(trifluoromethoxy)cyclohexa-1,3-diene
CID 89210920
3-[(1R)-1-methoxyethyl]-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 89293971
2-(fluoromethyl)-5-prop-1-enyl-3,6-dihydro-2H-pyran
CID 89306006
5-(Difluoromethoxy)-1-methylcyclohexa-1,3-diene
CID 89337031
2-Ethyl-3-fluoro-5-methoxycyclohexa-1,3-diene
CID 89394958

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-methoxyethyl]-2,7-bis(trifluoromethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 4-[(1R)-1-methoxyethyl]-2,7-bis(trifluoromethyl)cyclohepta-1,3,5-triene (CID 142807965) is 4-[(1R)-1-methoxyethyl]-2,7-bis(trifluoromethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 4-[(1R)-1-methoxyethyl]-2,7-bis(trifluoromethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 4-[(1R)-1-methoxyethyl]-2,7-bis(trifluoromethyl)cyclohepta-1,3,5-triene is CO[C@H](C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)C=C1.
What is the InChIKey of 4-[(1R)-1-methoxyethyl]-2,7-bis(trifluoromethyl)cyclohepta-1,3,5-triene?
The InChIKey is SVTOEFNPBBBZJN-YOXFSPIKSA-N. The full InChI is InChI=1S/C12H12F6O/c1-7(19-2)8-3-4-9(11(13,14)15)6-10(5-8)12(16,17)18/h3-7,9H,1-2H3/t7-,9?/m1/s1.
What are the key properties of 4-[(1R)-1-methoxyethyl]-2,7-bis(trifluoromethyl)cyclohepta-1,3,5-triene?
4-[(1R)-1-methoxyethyl]-2,7-bis(trifluoromethyl)cyclohepta-1,3,5-triene has a molecular weight of 286.22 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-methoxyethyl]-2,7-bis(trifluoromethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 142807965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).