4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene

C41H40F6 — CID 54517400

IUPAC4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene
SMILESCc1ccc(-c2ccc(-c3ccc(C)c(C)c3)cc2)cc1C.Cc1ccc(C(c2ccc(C)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C22H22.C19H18F6/c1-15-5-7-21(13-17(15)3)19-9-11-20(12-10-19)22-8-6-16(2)18(4)14-22;1-11-5-7-15(9-13(11)3)17(18(20,21)22,19(23,24)25)16-8-6-12(2)14(4)10-16/h5-14H,1-4H3;5-10H,1-4H3
InChIKeyYNIXIKGVPGLWQS-UHFFFAOYSA-N
MW646.76 g/mol
LogP12.59
Rot. Bonds4

About 4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene

4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene (PubChem CID 54517400) has the molecular formula C41H40F6 and a molecular weight of 646.76 g/mol. Its IUPAC name is 4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene
PubChem CID54517400
Molecular FormulaC41H40F6
Molecular Weight646.76 g/mol
Exact Mass646.30
IUPAC Name4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene
SMILESCc1ccc(-c2ccc(-c3ccc(C)c(C)c3)cc2)cc1C.Cc1ccc(C(c2ccc(C)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C22H22.C19H18F6/c1-15-5-7-21(13-17(15)3)19-9-11-20(12-10-19)22-8-6-16(2)18(4)14-22;1-11-5-7-15(9-13(11)3)17(18(20,21)22,19(23,24)25)16-8-6-12(2)14(4)10-16/h5-14H,1-4H3;5-10H,1-4H3
InChIKeyYNIXIKGVPGLWQS-UHFFFAOYSA-N
XLogP12.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-1,2-dimethylbenzene
CID 58193383
4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene
CID 153123968
1,2-dimethyl-4-[4-(4-methylphenyl)phenyl]benzene
CID 20704293
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
1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene
CID 166522420
4-[1-(3,4-dimethylphenyl)-1,2,2,3,3,3-hexafluoropropyl]-1,2-dimethylbenzene
CID 57319758
2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 14438707
bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenoxy)phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene
CID 159397283
1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
CID 87917003
4-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-4-propan-2-ylphenyl)propan-2-yl]-1-methyl-2-propan-2-ylbenzene
CID 88554019
1-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-methylbenzene
CID 165165056
2-methyl-4-[4-(trifluoromethyl)phenyl]aniline
CID 23005194

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene (CID 54517400) is 4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene is Cc1ccc(-c2ccc(-c3ccc(C)c(C)c3)cc2)cc1C.Cc1ccc(C(c2ccc(C)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of 4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene?
The InChIKey is YNIXIKGVPGLWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22.C19H18F6/c1-15-5-7-21(13-17(15)3)19-9-11-20(12-10-19)22-8-6-16(2)18(4)14-22;1-11-5-7-15(9-13(11)3)17(18(20,21)22,19(23,24)25)16-8-6-12(2)14(4)10-16/h5-14H,1-4H3;5-10H,1-4H3.
What are the key properties of 4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene?
4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene has a molecular weight of 646.76 g/mol, XLogP of 12.59, 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)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene is sourced from PubChem (CID 54517400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).