1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene

C13H17F3O — CID 130220201

IUPAC1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene
SMILESCOc1cc(C(F)(F)F)ccc1CC(C)(C)C
InChIInChI=1S/C13H17F3O/c1-12(2,3)8-9-5-6-10(13(14,15)16)7-11(9)17-4/h5-7H,8H2,1-4H3
InChIKeyOQJKODARKWLRFX-UHFFFAOYSA-N
MW246.27 g/mol
LogP4.30
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene

1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene (PubChem CID 130220201) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene
PubChem CID130220201
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene
SMILESCOc1cc(C(F)(F)F)ccc1CC(C)(C)C
InChIInChI=1S/C13H17F3O/c1-12(2,3)8-9-5-6-10(13(14,15)16)7-11(9)17-4/h5-7H,8H2,1-4H3
InChIKeyOQJKODARKWLRFX-UHFFFAOYSA-N
XLogP4.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

O-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117315137
1-(2,2-dimethylpropyl)-2,4-dimethoxybenzene;methane
CID 158953080
2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 83921421
5-[2-methoxy-4-(trifluoromethyl)phenyl]pentan-2-one
CID 83921366
2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane
CID 83921462
2-methoxy-1-[(Z)-2-methylpent-3-enyl]-4-(trifluoromethyl)benzene
CID 83921455
4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide
CID 83921419
[2-methoxy-4-(trifluoromethyl)phenyl]phosphane
CID 151566843
1-[3-(2,4-dimethoxyphenyl)-2-fluoro-2-methylpropyl]-2,4-dimethoxybenzene
CID 175463366
1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 167530945
2-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]methyl]phenol
CID 168972893
(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine
CID 96710105

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene (CID 130220201) is 1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene is COc1cc(C(F)(F)F)ccc1CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene?
The InChIKey is OQJKODARKWLRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O/c1-12(2,3)8-9-5-6-10(13(14,15)16)7-11(9)17-4/h5-7H,8H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene?
1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene has a molecular weight of 246.27 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene is sourced from PubChem (CID 130220201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).