1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene

C13H17F3O — CID 59455097

IUPAC1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene
SMILESCC(C)c1ccc(OC(F)(F)F)cc1C(C)C
InChIInChI=1S/C13H17F3O/c1-8(2)11-6-5-10(17-13(14,15)16)7-12(11)9(3)4/h5-9H,1-4H3
InChIKeyVRACFCZJMAEPQB-UHFFFAOYSA-N
MW246.27 g/mol
LogP4.83
Rot. Bonds3

About 1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene

1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene (PubChem CID 59455097) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is 1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene
PubChem CID59455097
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene
SMILESCC(C)c1ccc(OC(F)(F)F)cc1C(C)C
InChIInChI=1S/C13H17F3O/c1-8(2)11-6-5-10(17-13(14,15)16)7-12(11)9(3)4/h5-9H,1-4H3
InChIKeyVRACFCZJMAEPQB-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 59734586
methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate
CID 18925610
(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171208716
N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine
CID 153302415
2-[2-amino-5-(trifluoromethoxy)phenyl]propanoic acid
CID 106987644
2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline
CID 83988086
(1S,2R)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171271754
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol
CID 171264165
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-methylpentan-1-amine
CID 171216263
2-(1-aminopropyl)-4-(trifluoromethoxy)aniline
CID 112541231
2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol
CID 171243087
1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-ol
CID 139965700

Frequently Asked Questions

What is the IUPAC name of 1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene?
The IUPAC name of 1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene (CID 59455097) is 1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene is CC(C)c1ccc(OC(F)(F)F)cc1C(C)C.
What is the InChIKey of 1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene?
The InChIKey is VRACFCZJMAEPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O/c1-8(2)11-6-5-10(17-13(14,15)16)7-12(11)9(3)4/h5-9H,1-4H3.
What are the key properties of 1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene?
1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene has a molecular weight of 246.27 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(propan-2-yl)-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 59455097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).