1-[(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene

C25H22F6 — CID 23107120

IUPAC1-[(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene
SMILESCC1=CC(C(C)(C)C)=CC1=C(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22F6/c1-15-11-20(23(2,3)4)14-21(15)22(16-7-5-9-18(12-16)24(26,27)28)17-8-6-10-19(13-17)25(29,30)31/h5-14H,1-4H3
InChIKeyCCCMKXQDMYSIET-UHFFFAOYSA-N
MW436.44 g/mol
LogP8.46
Rot. Bonds2

About 1-[(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene

1-[(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene (PubChem CID 23107120) has the molecular formula C25H22F6 and a molecular weight of 436.44 g/mol. Its IUPAC name is 1-[(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene
PubChem CID23107120
Molecular FormulaC25H22F6
Molecular Weight436.44 g/mol
Exact Mass436.16
IUPAC Name1-[(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene
SMILESCC1=CC(C(C)(C)C)=CC1=C(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22F6/c1-15-11-20(23(2,3)4)14-21(15)22(16-7-5-9-18(12-16)24(26,27)28)17-8-6-10-19(13-17)25(29,30)31/h5-14H,1-4H3
InChIKeyCCCMKXQDMYSIET-UHFFFAOYSA-N
XLogP8.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(3-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene
CID 141095756
3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne
CID 102229847
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
1-[(E)-2-fluoro-1-(4-methylphenyl)ethenyl]-3-(trifluoromethyl)benzene
CID 102166579
(2-fluoro-3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 114970263
[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+)
CID 87101532
3,4-dimethyl-N-[(Z)-1-[3-(trifluoromethyl)phenyl]prop-1-enyl]aniline
CID 145293927
(2,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43337272
(2,4-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43337913
(4-bromo-3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 114970207
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene (CID 23107120) is 1-[(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene is CC1=CC(C(C)(C)C)=CC1=C(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene?
The InChIKey is CCCMKXQDMYSIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6/c1-15-11-20(23(2,3)4)14-21(15)22(16-7-5-9-18(12-16)24(26,27)28)17-8-6-10-19(13-17)25(29,30)31/h5-14H,1-4H3.
What are the key properties of 1-[(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene?
1-[(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene has a molecular weight of 436.44 g/mol, XLogP of 8.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 23107120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).