4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene

C21H22F6 — CID 126515390

IUPAC4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene
SMILESCc1ccc(CC(Cc2ccc(C)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C21H22F6/c1-13-5-7-17(9-15(13)3)11-19(20(22,23)24,21(25,26)27)12-18-8-6-14(2)16(4)10-18/h5-10H,11-12H2,1-4H3
InChIKeyFZYJWFVECRVVLU-UHFFFAOYSA-N
MW388.40 g/mol
LogP6.82
Rot. Bonds4

About 4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene

4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene (PubChem CID 126515390) has the molecular formula C21H22F6 and a molecular weight of 388.40 g/mol. Its IUPAC name is 4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene
PubChem CID126515390
Molecular FormulaC21H22F6
Molecular Weight388.40 g/mol
Exact Mass388.16
IUPAC Name4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene
SMILESCc1ccc(CC(Cc2ccc(C)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C21H22F6/c1-13-5-7-17(9-15(13)3)11-19(20(22,23)24,21(25,26)27)12-18-8-6-14(2)16(4)10-18/h5-10H,11-12H2,1-4H3
InChIKeyFZYJWFVECRVVLU-UHFFFAOYSA-N
XLogP6.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.40
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-dimethyl-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene
CID 134199507
4-(2,2-dimethylpropyl)-1,2-dimethylbenzene;ethane
CID 157353786
1,2-dimethyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]benzene
CID 165172707
1-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-2-methylpropan-2-amine
CID 114833802
1,2-dimethyl-4-(2,2,2-triethoxyethyl)benzene
CID 62903326
2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol
CID 79450388
4-[2,2-bis(bromomethyl)-3-methylbutyl]-1,2-dimethylbenzene
CID 79456026
1-(3,4-dimethylphenyl)-4-(2,2-dimethylpropyl)-2-methylbenzene
CID 162137474
4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene
CID 158847431
4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene
CID 79447242
2-benzyl-1-(3,4-dimethylphenyl)butan-2-amine
CID 79007492
1-(3,4-dimethylphenyl)-2-(4-ethylphenyl)propan-2-amine
CID 63408206

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene (CID 126515390) is 4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene is Cc1ccc(CC(Cc2ccc(C)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of 4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene?
The InChIKey is FZYJWFVECRVVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6/c1-13-5-7-17(9-15(13)3)11-19(20(22,23)24,21(25,26)27)12-18-8-6-14(2)16(4)10-18/h5-10H,11-12H2,1-4H3.
What are the key properties of 4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene?
4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene has a molecular weight of 388.40 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,4-dimethylphenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,2-dimethylbenzene is sourced from PubChem (CID 126515390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).