4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol

C24H16F12O3 — CID 157443739

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol
SMILESOc1ccc(C(C(F)(F)F)C(F)(F)F)cc1.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H10F6O2.C9H6F6O/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;10-8(11,12)7(9(13,14)15)5-1-3-6(16)4-2-5/h1-8,22-23H;1-4,7,16H
InChIKeyBRZAGIFMOJKHPS-UHFFFAOYSA-N
MW580.37 g/mol
LogP8.11
Rot. Bonds3

About 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol

4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol (PubChem CID 157443739) has the molecular formula C24H16F12O3 and a molecular weight of 580.37 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol.

Molecular Properties

Compound Name4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol
PubChem CID157443739
Molecular FormulaC24H16F12O3
Molecular Weight580.37 g/mol
Exact Mass580.09
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol
SMILESOc1ccc(C(C(F)(F)F)C(F)(F)F)cc1.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H10F6O2.C9H6F6O/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;10-8(11,12)7(9(13,14)15)5-1-3-6(16)4-2-5/h1-8,22-23H;1-4,7,16H
InChIKeyBRZAGIFMOJKHPS-UHFFFAOYSA-N
XLogP8.11
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.37
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol?
The IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol (CID 157443739) is 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol.
What is the SMILES notation for 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol?
The canonical SMILES for 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol is Oc1ccc(C(C(F)(F)F)C(F)(F)F)cc1.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol?
The InChIKey is BRZAGIFMOJKHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6O2.C9H6F6O/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;10-8(11,12)7(9(13,14)15)5-1-3-6(16)4-2-5/h1-8,22-23H;1-4,7,16H.
What are the key properties of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol?
4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol has a molecular weight of 580.37 g/mol, XLogP of 8.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol is sourced from PubChem (CID 157443739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).