2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol

C15H8Cl2F6O2 — CID 2308870

IUPAC2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
SMILESOc1ccc(C(c2ccc(O)c(Cl)c2)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C15H8Cl2F6O2/c16-9-5-7(1-3-11(9)24)13(14(18,19)20,15(21,22)23)8-2-4-12(25)10(17)6-8/h1-6,24-25H
InChIKeyNVXCBZJHMUPLRF-UHFFFAOYSA-N
MW405.12 g/mol
LogP5.82
Rot. Bonds2

About 2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol

2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol (PubChem CID 2308870) has the molecular formula C15H8Cl2F6O2 and a molecular weight of 405.12 g/mol. Its IUPAC name is 2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol.

Molecular Properties

Compound Name2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
PubChem CID2308870
Molecular FormulaC15H8Cl2F6O2
Molecular Weight405.12 g/mol
Exact Mass403.98
IUPAC Name2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
SMILESOc1ccc(C(c2ccc(O)c(Cl)c2)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C15H8Cl2F6O2/c16-9-5-7(1-3-11(9)24)13(14(18,19)20,15(21,22)23)8-2-4-12(25)10(17)6-8/h1-6,24-25H
InChIKeyNVXCBZJHMUPLRF-UHFFFAOYSA-N
XLogP5.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.12
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The IUPAC name of 2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol (CID 2308870) is 2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol.
What is the SMILES notation for 2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The canonical SMILES for 2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol is Oc1ccc(C(c2ccc(O)c(Cl)c2)(C(F)(F)F)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The InChIKey is NVXCBZJHMUPLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F6O2/c16-9-5-7(1-3-11(9)24)13(14(18,19)20,15(21,22)23)8-2-4-12(25)10(17)6-8/h1-6,24-25H.
What are the key properties of 2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol has a molecular weight of 405.12 g/mol, XLogP of 5.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol is sourced from PubChem (CID 2308870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).