1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene

C19H27F3O2 — CID 58364107

IUPAC1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene
SMILESC=C(OC(C)(C)C)OC(C)(c1ccc(C(C)CC)cc1)C(F)(F)F
InChIInChI=1S/C19H27F3O2/c1-8-13(2)15-9-11-16(12-10-15)18(7,19(20,21)22)24-14(3)23-17(4,5)6/h9-13H,3,8H2,1-2,4-7H3
InChIKeyKNRFPMOKGATMCX-UHFFFAOYSA-N
MW344.42 g/mol
LogP6.28
Rot. Bonds6

About 1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene

1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene (PubChem CID 58364107) has the molecular formula C19H27F3O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene
PubChem CID58364107
Molecular FormulaC19H27F3O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene
SMILESC=C(OC(C)(C)C)OC(C)(c1ccc(C(C)CC)cc1)C(F)(F)F
InChIInChI=1S/C19H27F3O2/c1-8-13(2)15-9-11-16(12-10-15)18(7,19(20,21)22)24-14(3)23-17(4,5)6/h9-13H,3,8H2,1-2,4-7H3
InChIKeyKNRFPMOKGATMCX-UHFFFAOYSA-N
XLogP6.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.42
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 23533183
1-butan-2-yl-4-(1,1,1-trifluoro-2-methoxypropan-2-yl)benzene
CID 20771639
1-butan-2-yl-4-[1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]benzene
CID 20771640
2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile
CID 116840569
2-(4-butan-2-ylphenyl)-1,1,1,3,3-pentafluoropropan-2-ol
CID 20756244
1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
CID 156765898
1-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;1-butan-2-yl-4-[1,1,1-trifluoro-2-(1-methoxyethoxy)propan-2-yl]benzene;tert-butyl 2-[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl]oxyacetate;[4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate
CID 161210691
4-[(2R)-butan-2-yl]aniline;N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]propan-1-amine
CID 144859107
1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156765136
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
CID 116838338

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene?
The IUPAC name of 1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene (CID 58364107) is 1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene.
What is the SMILES notation for 1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene?
The canonical SMILES for 1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene is C=C(OC(C)(C)C)OC(C)(c1ccc(C(C)CC)cc1)C(F)(F)F.
What is the InChIKey of 1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene?
The InChIKey is KNRFPMOKGATMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O2/c1-8-13(2)15-9-11-16(12-10-15)18(7,19(20,21)22)24-14(3)23-17(4,5)6/h9-13H,3,8H2,1-2,4-7H3.
What are the key properties of 1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene?
1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene has a molecular weight of 344.42 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene is sourced from PubChem (CID 58364107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).