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

C13H14F6O — CID 138549851

IUPAC1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCCC(C)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F6O/c1-3-8(2)20-7-9-4-10(12(14,15)16)6-11(5-9)13(17,18)19/h4-6,8H,3,7H2,1-2H3
InChIKeyWJUGBPXPWVMCLQ-UHFFFAOYSA-N
MW300.24 g/mol
LogP5.04
Rot. Bonds4

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

1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 138549851) has the molecular formula C13H14F6O and a molecular weight of 300.24 g/mol. Its IUPAC name is 1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID138549851
Molecular FormulaC13H14F6O
Molecular Weight300.24 g/mol
Exact Mass300.09
IUPAC Name1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCCC(C)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F6O/c1-3-8(2)20-7-9-4-10(12(14,15)16)6-11(5-9)13(17,18)19/h4-6,8H,3,7H2,1-2H3
InChIKeyWJUGBPXPWVMCLQ-UHFFFAOYSA-N
XLogP5.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.24
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(butan-2-yloxymethyl)-3,5-difluorobenzene
CID 169144381
1-butan-2-yloxy-3,5-bis(trifluoromethyl)benzene
CID 145030942
3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile
CID 138616791
pentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene
CID 143529326
1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine
CID 79020904
1-ethyl-3,5-bis(trifluoromethyl)benzene;methanamine
CID 142869600
1-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,4-bis(prop-2-enoxy)butan-2-yl]oxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 11479327
butan-2-yloxymethylbenzene;ethane
CID 161043537
2-[[4-(trifluoromethyl)phenyl]methoxy]butan-1-ol
CID 142936430
(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
1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine
CID 87891731

Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene (CID 138549851) is 1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene is CCC(C)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is WJUGBPXPWVMCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O/c1-3-8(2)20-7-9-4-10(12(14,15)16)6-11(5-9)13(17,18)19/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene?
1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 300.24 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 138549851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).