1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene

C12H12F6O — CID 145030942

IUPAC1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene
SMILESCCC(C)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F6O/c1-3-7(2)19-10-5-8(11(13,14)15)4-9(6-10)12(16,17)18/h4-7H,3H2,1-2H3
InChIKeyOFTHSVBYQCBHRT-UHFFFAOYSA-N
MW286.22 g/mol
LogP4.90
Rot. Bonds3

About 1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene

1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene (PubChem CID 145030942) has the molecular formula C12H12F6O and a molecular weight of 286.22 g/mol. Its IUPAC name is 1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene
PubChem CID145030942
Molecular FormulaC12H12F6O
Molecular Weight286.22 g/mol
Exact Mass286.08
IUPAC Name1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene
SMILESCCC(C)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F6O/c1-3-7(2)19-10-5-8(11(13,14)15)4-9(6-10)12(16,17)18/h4-7H,3H2,1-2H3
InChIKeyOFTHSVBYQCBHRT-UHFFFAOYSA-N
XLogP4.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid
CID 103548042
1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene
CID 138549851
1-pentan-2-yloxy-3-(trifluoromethyl)benzene
CID 54046925
2-[3,5-bis(trifluoromethyl)phenoxy]propanamide
CID 13242436
1-propoxy-3,5-bis(trifluoromethyl)benzene
CID 23395147
N-[2-[3-(trifluoromethyl)phenoxy]propyl]butan-2-amine
CID 62597829
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171198600
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171218118
3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline
CID 82995171
4-butan-2-yloxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 17197649
5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione
CID 70697510
[3,5-bis(trifluoromethyl)phenyl] propanoate
CID 87351325

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene (CID 145030942) is 1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene is CCC(C)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene?
The InChIKey is OFTHSVBYQCBHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O/c1-3-7(2)19-10-5-8(11(13,14)15)4-9(6-10)12(16,17)18/h4-7H,3H2,1-2H3.
What are the key properties of 1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene?
1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene has a molecular weight of 286.22 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 145030942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).