2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene

C13H17F3O — CID 177016098

IUPAC2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene
SMILESCCC(C)Cc1ccc(C(F)(F)F)c(OC)c1
InChIInChI=1S/C13H17F3O/c1-4-9(2)7-10-5-6-11(13(14,15)16)12(8-10)17-3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyMMSLNIDZHXBQFP-UHFFFAOYSA-N
MW246.27 g/mol
LogP4.30
Rot. Bonds4

About 2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene

2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene (PubChem CID 177016098) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene
PubChem CID177016098
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene
SMILESCCC(C)Cc1ccc(C(F)(F)F)c(OC)c1
InChIInChI=1S/C13H17F3O/c1-4-9(2)7-10-5-6-11(13(14,15)16)12(8-10)17-3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyMMSLNIDZHXBQFP-UHFFFAOYSA-N
XLogP4.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene?
The IUPAC name of 2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene (CID 177016098) is 2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene is CCC(C)Cc1ccc(C(F)(F)F)c(OC)c1.
What is the InChIKey of 2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene?
The InChIKey is MMSLNIDZHXBQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O/c1-4-9(2)7-10-5-6-11(13(14,15)16)12(8-10)17-3/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene?
2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene has a molecular weight of 246.27 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(2-methylbutyl)-1-(trifluoromethyl)benzene is sourced from PubChem (CID 177016098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).