5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene

C16H14F12 — CID 20770048

IUPAC5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene
SMILESCCC(C)c1cc(C(F)(F)F)c(C(C)(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C16H14F12/c1-4-7(2)8-5-9(13(17,18)19)11(10(6-8)14(20,21)22)12(3,15(23,24)25)16(26,27)28/h5-7H,4H2,1-3H3
InChIKeyJNNKMESAAAZJRH-UHFFFAOYSA-N
MW434.26 g/mol
LogP7.62
Rot. Bonds3

About 5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene

5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene (PubChem CID 20770048) has the molecular formula C16H14F12 and a molecular weight of 434.26 g/mol. Its IUPAC name is 5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene
PubChem CID20770048
Molecular FormulaC16H14F12
Molecular Weight434.26 g/mol
Exact Mass434.09
IUPAC Name5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene
SMILESCCC(C)c1cc(C(F)(F)F)c(C(C)(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C16H14F12/c1-4-7(2)8-5-9(13(17,18)19)11(10(6-8)14(20,21)22)12(3,15(23,24)25)16(26,27)28/h5-7H,4H2,1-3H3
InChIKeyJNNKMESAAAZJRH-UHFFFAOYSA-N
XLogP7.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.26
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene with MolForge

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Related Compounds

2-[4-butan-2-yl-2,3-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-butan-2-yl-2,6-bis(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 91540539
4-butan-2-yl-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 90892155
4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene
CID 90930797
1-[(2R)-butan-2-yl]-3-chloro-5-(trifluoromethyl)benzene
CID 118120315
2-butan-2-yl-1,3-bis(trifluoromethyl)benzene
CID 20823616
CID 145483057
CID 145483057
4-(4-butan-2-yl-2,6-ditert-butylphenyl)-2,6-ditert-butylphenol
CID 144959528
1-[(2R)-butan-2-yl]-3,5-dimethylbenzene
CID 145157940
1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
CID 152876391
1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(prop-1-ynoxymethoxy)propan-2-yl]benzene;hydrate
CID 91481776
2-(2-methylpropyl)-5-propan-2-yl-1,3-bis(trifluoromethyl)benzene
CID 155459844
5-butan-2-yl-3-tert-butyl-2-hydroxybenzaldehyde
CID 22082143

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene?
The IUPAC name of 5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene (CID 20770048) is 5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene is CCC(C)c1cc(C(F)(F)F)c(C(C)(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene?
The InChIKey is JNNKMESAAAZJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F12/c1-4-7(2)8-5-9(13(17,18)19)11(10(6-8)14(20,21)22)12(3,15(23,24)25)16(26,27)28/h5-7H,4H2,1-3H3.
What are the key properties of 5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene?
5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene has a molecular weight of 434.26 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 20770048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).