ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene

C20H27F3 — CID 165055887

IUPACethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene
SMILESCC.CC.Cc1ccc(C(c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H15F3.2C2H6/c1-11-3-7-13(8-4-11)15(16(17,18)19)14-9-5-12(2)6-10-14;2*1-2/h3-10,15H,1-2H3;2*1-2H3
InChIKeyQKHAKSMHUVGBKK-UHFFFAOYSA-N
MW324.43 g/mol
LogP7.05
Rot. Bonds2

About ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene

ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene (PubChem CID 165055887) has the molecular formula C20H27F3 and a molecular weight of 324.43 g/mol. Its IUPAC name is ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene.

Molecular Properties

Compound Nameethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene
PubChem CID165055887
Molecular FormulaC20H27F3
Molecular Weight324.43 g/mol
Exact Mass324.21
IUPAC Nameethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene
SMILESCC.CC.Cc1ccc(C(c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H15F3.2C2H6/c1-11-3-7-13(8-4-11)15(16(17,18)19)14-9-5-12(2)6-10-14;2*1-2/h3-10,15H,1-2H3;2*1-2H3
InChIKeyQKHAKSMHUVGBKK-UHFFFAOYSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.43
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzene
CID 86327346
1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene
CID 94794260
(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine
CID 56971822
1,3-dichloro-2-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-5-methylbenzene
CID 20641462
1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene
CID 131994698
dichloro(difluoro)methane;1,4-xylene
CID 161479390
1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-4-methylbenzene
CID 66276376
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol
CID 112575230
1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene
CID 23234190
(S)-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 822066
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
(4-methylphenyl)-[4-(4-methylphenyl)phenyl]methanol
CID 143325793

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene?
The IUPAC name of ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene (CID 165055887) is ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene.
What is the SMILES notation for ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene?
The canonical SMILES for ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene is CC.CC.Cc1ccc(C(c2ccc(C)cc2)C(F)(F)F)cc1.
What is the InChIKey of ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene?
The InChIKey is QKHAKSMHUVGBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3.2C2H6/c1-11-3-7-13(8-4-11)15(16(17,18)19)14-9-5-12(2)6-10-14;2*1-2/h3-10,15H,1-2H3;2*1-2H3.
What are the key properties of ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene?
ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene has a molecular weight of 324.43 g/mol, XLogP of 7.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene is sourced from PubChem (CID 165055887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).