1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane

C13H19F3O — CID 142580959

IUPAC1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane
SMILESCC.CCC(C)c1ccccc1OC(F)(F)F
InChIInChI=1S/C11H13F3O.C2H6/c1-3-8(2)9-6-4-5-7-10(9)15-11(12,13)14;1-2/h4-8H,3H2,1-2H3;1-2H3
InChIKeyXFOCBGSIADIZCL-UHFFFAOYSA-N
MW248.29 g/mol
LogP5.12
Rot. Bonds3

About 1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane

1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane (PubChem CID 142580959) has the molecular formula C13H19F3O and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane.

Molecular Properties

Compound Name1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane
PubChem CID142580959
Molecular FormulaC13H19F3O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane
SMILESCC.CCC(C)c1ccccc1OC(F)(F)F
InChIInChI=1S/C11H13F3O.C2H6/c1-3-8(2)9-6-4-5-7-10(9)15-11(12,13)14;1-2/h4-8H,3H2,1-2H3;1-2H3
InChIKeyXFOCBGSIADIZCL-UHFFFAOYSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.29
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-propoxyethyl)-2-(trifluoromethoxy)benzene
CID 67813246
3-[2-(trifluoromethoxy)phenyl]butanamide
CID 50995485
tris(2-butan-2-ylphenyl) phosphite
CID 18519322
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375
2-amino-2-methyl-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
CID 151193828
2-methoxy-N-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine
CID 116715413
2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 103449289
2-butan-2-ylsulfanyl-N-methyl-1-[2-(trifluoromethoxy)phenyl]ethanamine
CID 65136492
N-ethyl-2-methyl-1-[2-(trifluoromethoxy)phenyl]pentan-1-amine
CID 115850903
2-ethoxy-N-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine
CID 116716585
2-ethoxy-3-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine
CID 116720833
2-(2-butan-2-ylphenoxy)ethanolate
CID 164822470

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane?
The IUPAC name of 1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane (CID 142580959) is 1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane.
What is the SMILES notation for 1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane?
The canonical SMILES for 1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane is CC.CCC(C)c1ccccc1OC(F)(F)F.
What is the InChIKey of 1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane?
The InChIKey is XFOCBGSIADIZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O.C2H6/c1-3-8(2)9-6-4-5-7-10(9)15-11(12,13)14;1-2/h4-8H,3H2,1-2H3;1-2H3.
What are the key properties of 1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane?
1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane has a molecular weight of 248.29 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane is sourced from PubChem (CID 142580959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).