bis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone

C15H2F16O — CID 141331157

IUPACbis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone
SMILESO=C(C1(C(F)(F)F)C(F)=C(F)C(F)=C(F)C1F)C1(C(F)(F)F)C(F)=C(F)C(F)=C(F)C1F
InChIInChI=1S/C15H2F16O/c16-1-3(18)7(22)12(14(26,27)28,8(23)4(1)19)11(32)13(15(29,30)31)9(24)5(20)2(17)6(21)10(13)25/h7,9H
InChIKeyRSXNVWLKIMZGQR-UHFFFAOYSA-N
MW502.15 g/mol
LogP6.96
Rot. Bonds2

About bis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone

bis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone (PubChem CID 141331157) has the molecular formula C15H2F16O and a molecular weight of 502.15 g/mol. Its IUPAC name is bis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone.

Molecular Properties

Compound Namebis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone
PubChem CID141331157
Molecular FormulaC15H2F16O
Molecular Weight502.15 g/mol
Exact Mass501.99
IUPAC Namebis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone
SMILESO=C(C1(C(F)(F)F)C(F)=C(F)C(F)=C(F)C1F)C1(C(F)(F)F)C(F)=C(F)C(F)=C(F)C1F
InChIInChI=1S/C15H2F16O/c16-1-3(18)7(22)12(14(26,27)28,8(23)4(1)19)11(32)13(15(29,30)31)9(24)5(20)2(17)6(21)10(13)25/h7,9H
InChIKeyRSXNVWLKIMZGQR-UHFFFAOYSA-N
XLogP6.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.15
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,3,4,5,6-hexafluorocyclohexa-2,4-dien-1-ol
CID 175095832
2,3,4,5,6-pentafluoro-1-(1,2,2-trifluoroethenyl)cyclohexa-2,4-dien-1-ol
CID 87325926
4-chloro-2,3,5,6-tetrafluoro-4-fluorooxycyclohexa-1,5-diene-1-sulfonic acid
CID 174432799
N-carbamoylbenzamide;1,2,3,4,5,6-hexafluoro-5-propan-2-ylcyclohexa-1,3-diene
CID 174658952
rutherfordium;2,2,3-trifluorocyclopropan-1-ol
CID 59685229
1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-yl)benzene
CID 129044818
2,3,4,5,6-pentafluoro-4-(1,2,3,5,6-pentafluoro-4-hydroxycyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-dien-1-ol
CID 175402832
(2,3,4,5,6-pentafluoro-6-methylcyclohexa-2,4-dien-1-yl)methanol
CID 70672909
1-bromo-4-(4-bromo-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,5,6-tetrafluorobenzene
CID 175211814
[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate
CID 99769778
4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione
CID 118882412
tetrakis(1,2,3,4,5-pentafluoro-6-methylcyclohexa-2,4-dien-1-yl)boranuide
CID 174225846

Frequently Asked Questions

What is the IUPAC name of bis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone?
The IUPAC name of bis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone (CID 141331157) is bis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone.
What is the SMILES notation for bis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone?
The canonical SMILES for bis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone is O=C(C1(C(F)(F)F)C(F)=C(F)C(F)=C(F)C1F)C1(C(F)(F)F)C(F)=C(F)C(F)=C(F)C1F.
What is the InChIKey of bis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone?
The InChIKey is RSXNVWLKIMZGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H2F16O/c16-1-3(18)7(22)12(14(26,27)28,8(23)4(1)19)11(32)13(15(29,30)31)9(24)5(20)2(17)6(21)10(13)25/h7,9H.
What are the key properties of bis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone?
bis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone has a molecular weight of 502.15 g/mol, XLogP of 6.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone is sourced from PubChem (CID 141331157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).