3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene

C21H22F6O2 — CID 142807985

IUPAC3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCOC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1CC(C2=CCCC=C2)C1
InChIInChI=1S/C11H10F6O.C10H12O/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;11-10-6-9(7-10)8-4-2-1-3-5-8/h3-6H,1-2H3;2,4-5,9H,1,3,6-7H2
InChIKeyPATRQZBDSLHRSQ-UHFFFAOYSA-N
MW420.39 g/mol
LogP6.67
Rot. Bonds3

About 3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene

3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 142807985) has the molecular formula C21H22F6O2 and a molecular weight of 420.39 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID142807985
Molecular FormulaC21H22F6O2
Molecular Weight420.39 g/mol
Exact Mass420.15
IUPAC Name3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCOC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1CC(C2=CCCC=C2)C1
InChIInChI=1S/C11H10F6O.C10H12O/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;11-10-6-9(7-10)8-4-2-1-3-5-8/h3-6H,1-2H3;2,4-5,9H,1,3,6-7H2
InChIKeyPATRQZBDSLHRSQ-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
(6S)-6-cyclohepta-1,4,6-trien-1-yl-N-cyclopropylpiperidine-3-carboxamide;ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256271
1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate
CID 142807949
1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene
CID 145448265
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
CID 102127069
1-[(1S)-1-methoxyethyl]-4-(trifluoromethyl)benzene
CID 71379545
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetic acid;hydrochloride
CID 87973193
[(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 143245446
5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione
CID 70697510
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde
CID 89293959
1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245551
2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245452

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene (CID 142807985) is 3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene is COC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1CC(C2=CCCC=C2)C1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is PATRQZBDSLHRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6O.C10H12O/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;11-10-6-9(7-10)8-4-2-1-3-5-8/h3-6H,1-2H3;2,4-5,9H,1,3,6-7H2.
What are the key properties of 3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene?
3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 420.39 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-ylcyclobutan-1-one;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 142807985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).