1-tert-butyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)benzene

C13H13F7O — CID 13358025

IUPAC1-tert-butyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)benzene
SMILESCC(C)(C)c1ccc(OC(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H13F7O/c1-10(2,3)8-4-6-9(7-5-8)21-11(14,12(15,16)17)13(18,19)20/h4-7H,1-3H3
InChIKeyARIWTLAUXZAKSY-UHFFFAOYSA-N
MW318.23 g/mol
LogP5.15
Rot. Bonds2

About 1-tert-butyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)benzene

1-tert-butyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)benzene (PubChem CID 13358025) has the molecular formula C13H13F7O and a molecular weight of 318.23 g/mol. Its IUPAC name is 1-tert-butyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)benzene
PubChem CID13358025
Molecular FormulaC13H13F7O
Molecular Weight318.23 g/mol
Exact Mass318.09
IUPAC Name1-tert-butyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)benzene
SMILESCC(C)(C)c1ccc(OC(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H13F7O/c1-10(2,3)8-4-6-9(7-5-8)21-11(14,12(15,16)17)13(18,19)20/h4-7H,1-3H3
InChIKeyARIWTLAUXZAKSY-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.23
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-tert-butyl-4-methylsulfanyloxybenzene
CID 14212448
1-(1,1-difluoroethoxy)-4-(trifluoromethyl)benzene
CID 59933429
(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240272
1-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-4-[(2-methylpropan-2-yl)oxy]benzene
CID 163451177
2-[4-(1,1-difluoroethyl)phenoxy]-2-methylpropanoic acid
CID 143921045
1-(1,1-dicyclopropyl-2,2,2-trifluoroethyl)-4-[(2-methylpropan-2-yl)oxy]benzene
CID 22983565
2,3-dimethyl-3-[4-(trifluoromethyl)phenoxy]butan-2-ol
CID 175409271
2-(4-tert-butylphenoxy)-N,2-dimethylpropan-1-amine
CID 62354404
1-[1,1-bis[4-(1,1,2-trifluoroethoxy)phenyl]ethyl]-4-(1,1,2-trifluoroethoxy)benzene
CID 18935891
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene
CID 70222036
1-tert-butyl-4-(4-tert-butylphenoxy)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]benzene;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]benzene;1-methoxy-4-(4-methoxyphenyl)benzene
CID 158471976

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)benzene?
The IUPAC name of 1-tert-butyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)benzene (CID 13358025) is 1-tert-butyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)benzene.
What is the SMILES notation for 1-tert-butyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)benzene?
The canonical SMILES for 1-tert-butyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)benzene is CC(C)(C)c1ccc(OC(F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-tert-butyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)benzene?
The InChIKey is ARIWTLAUXZAKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F7O/c1-10(2,3)8-4-6-9(7-5-8)21-11(14,12(15,16)17)13(18,19)20/h4-7H,1-3H3.
What are the key properties of 1-tert-butyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)benzene?
1-tert-butyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)benzene has a molecular weight of 318.23 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)benzene is sourced from PubChem (CID 13358025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).