1-methyl-2-(trifluoromethoxy)-4-[[3-(trifluoromethyl)phenyl]methyl]benzene

C16H12F6O — CID 138534397

IUPAC1-methyl-2-(trifluoromethoxy)-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
SMILESCc1ccc(Cc2cccc(C(F)(F)F)c2)cc1OC(F)(F)F
InChIInChI=1S/C16H12F6O/c1-10-5-6-12(9-14(10)23-16(20,21)22)7-11-3-2-4-13(8-11)15(17,18)19/h2-6,8-9H,7H2,1H3
InChIKeyLWRFUJUMHUPQPD-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.50
Rot. Bonds3

About 1-methyl-2-(trifluoromethoxy)-4-[[3-(trifluoromethyl)phenyl]methyl]benzene

1-methyl-2-(trifluoromethoxy)-4-[[3-(trifluoromethyl)phenyl]methyl]benzene (PubChem CID 138534397) has the molecular formula C16H12F6O and a molecular weight of 334.26 g/mol. Its IUPAC name is 1-methyl-2-(trifluoromethoxy)-4-[[3-(trifluoromethyl)phenyl]methyl]benzene.

Molecular Properties

Compound Name1-methyl-2-(trifluoromethoxy)-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
PubChem CID138534397
Molecular FormulaC16H12F6O
Molecular Weight334.26 g/mol
Exact Mass334.08
IUPAC Name1-methyl-2-(trifluoromethoxy)-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
SMILESCc1ccc(Cc2cccc(C(F)(F)F)c2)cc1OC(F)(F)F
InChIInChI=1S/C16H12F6O/c1-10-5-6-12(9-14(10)23-16(20,21)22)7-11-3-2-4-13(8-11)15(17,18)19/h2-6,8-9H,7H2,1H3
InChIKeyLWRFUJUMHUPQPD-UHFFFAOYSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
1-(diethoxymethyl)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 159790830
4-[[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 162534916
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 129029518
1-[4-(trifluoromethoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 55464693
4-bromo-1-methyl-2-(trifluoromethoxy)benzene;ethane
CID 143646711
N-[[3-(trifluoromethyl)phenyl]methoxy]methanamine
CID 22356645
N-[(3-bromo-4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 105400992
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
2-methyl-6-[[3-(trifluoromethyl)phenyl]methoxy]aniline
CID 43437992
N-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]ethanamine
CID 62338555

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(trifluoromethoxy)-4-[[3-(trifluoromethyl)phenyl]methyl]benzene?
The IUPAC name of 1-methyl-2-(trifluoromethoxy)-4-[[3-(trifluoromethyl)phenyl]methyl]benzene (CID 138534397) is 1-methyl-2-(trifluoromethoxy)-4-[[3-(trifluoromethyl)phenyl]methyl]benzene.
What is the SMILES notation for 1-methyl-2-(trifluoromethoxy)-4-[[3-(trifluoromethyl)phenyl]methyl]benzene?
The canonical SMILES for 1-methyl-2-(trifluoromethoxy)-4-[[3-(trifluoromethyl)phenyl]methyl]benzene is Cc1ccc(Cc2cccc(C(F)(F)F)c2)cc1OC(F)(F)F.
What is the InChIKey of 1-methyl-2-(trifluoromethoxy)-4-[[3-(trifluoromethyl)phenyl]methyl]benzene?
The InChIKey is LWRFUJUMHUPQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6O/c1-10-5-6-12(9-14(10)23-16(20,21)22)7-11-3-2-4-13(8-11)15(17,18)19/h2-6,8-9H,7H2,1H3.
What are the key properties of 1-methyl-2-(trifluoromethoxy)-4-[[3-(trifluoromethyl)phenyl]methyl]benzene?
1-methyl-2-(trifluoromethoxy)-4-[[3-(trifluoromethyl)phenyl]methyl]benzene has a molecular weight of 334.26 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(trifluoromethoxy)-4-[[3-(trifluoromethyl)phenyl]methyl]benzene is sourced from PubChem (CID 138534397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).