1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene

C20H23F3 — CID 131994579

IUPAC1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene
SMILESCc1ccc(C(c2ccc(C)cc2)(C(C)(C)F)C(C)(F)F)cc1
InChIInChI=1S/C20H23F3/c1-14-6-10-16(11-7-14)20(18(3,4)21,19(5,22)23)17-12-8-15(2)9-13-17/h6-13H,1-5H3
InChIKeyJMVXLSLNNCOBMQ-UHFFFAOYSA-N
MW320.40 g/mol
LogP5.99
Rot. Bonds4

About 1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene

1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene (PubChem CID 131994579) has the molecular formula C20H23F3 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene.

Molecular Properties

Compound Name1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene
PubChem CID131994579
Molecular FormulaC20H23F3
Molecular Weight320.40 g/mol
Exact Mass320.18
IUPAC Name1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene
SMILESCc1ccc(C(c2ccc(C)cc2)(C(C)(C)F)C(C)(F)F)cc1
InChIInChI=1S/C20H23F3/c1-14-6-10-16(11-7-14)20(18(3,4)21,19(5,22)23)17-12-8-15(2)9-13-17/h6-13H,1-5H3
InChIKeyJMVXLSLNNCOBMQ-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.40
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene?
The IUPAC name of 1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene (CID 131994579) is 1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene.
What is the SMILES notation for 1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene?
The canonical SMILES for 1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene is Cc1ccc(C(c2ccc(C)cc2)(C(C)(C)F)C(C)(F)F)cc1.
What is the InChIKey of 1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene?
The InChIKey is JMVXLSLNNCOBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3/c1-14-6-10-16(11-7-14)20(18(3,4)21,19(5,22)23)17-12-8-15(2)9-13-17/h6-13H,1-5H3.
What are the key properties of 1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene?
1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene has a molecular weight of 320.40 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene is sourced from PubChem (CID 131994579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).