1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene

C31H31F3 — CID 157463661

IUPAC1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene
SMILESCc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C(C)(c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C17H17F3.C14H14/c1-12-4-8-14(9-5-12)16(3,17(18,19)20)15-10-6-13(2)7-11-15;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h4-11H,1-3H3;3-10H,1-2H3
InChIKeyBUFKGZBMENNYPB-UHFFFAOYSA-N
MW460.58 g/mol
LogP9.14
Rot. Bonds3

About 1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene

1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene (PubChem CID 157463661) has the molecular formula C31H31F3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene.

Molecular Properties

Compound Name1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene
PubChem CID157463661
Molecular FormulaC31H31F3
Molecular Weight460.58 g/mol
Exact Mass460.24
IUPAC Name1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene
SMILESCc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C(C)(c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C17H17F3.C14H14/c1-12-4-8-14(9-5-12)16(3,17(18,19)20)15-10-6-13(2)7-11-15;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h4-11H,1-3H3;3-10H,1-2H3
InChIKeyBUFKGZBMENNYPB-UHFFFAOYSA-N
XLogP9.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene
CID 58413473
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 145481867
ethane;2,2,2-trifluoro-1-(4-methylphenyl)ethane-1,1-diamine
CID 143325756
1-[difluoro-(4-methylphenyl)methyl]-4-methylbenzene
CID 14938913
1-fluoro-1-(4-methylphenyl)ethanethiol
CID 145074057
1-(1,1-difluoro-2,2-dimethylpropyl)-4-methylbenzene
CID 22261761
1-tert-butyl-4-methylbenzene
CID 163486601
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
1-[dichloro(fluoro)methyl]-4-methylbenzene
CID 70232782
1-methyl-4-[2,2,2-trifluoro-1-iodo-1-(4-methylphenyl)ethyl]benzene
CID 144855908
CID 174141231
CID 174141231

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene?
The IUPAC name of 1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene (CID 157463661) is 1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene.
What is the SMILES notation for 1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene?
The canonical SMILES for 1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene is Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C(C)(c2ccc(C)cc2)C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene?
The InChIKey is BUFKGZBMENNYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3.C14H14/c1-12-4-8-14(9-5-12)16(3,17(18,19)20)15-10-6-13(2)7-11-15;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h4-11H,1-3H3;3-10H,1-2H3.
What are the key properties of 1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene?
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene has a molecular weight of 460.58 g/mol, XLogP of 9.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene is sourced from PubChem (CID 157463661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).