4-[2-[4-(3-chloroprop-2-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol

C18H13ClF6O2 — CID 139671950

IUPAC4-[2-[4-(3-chloroprop-2-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
SMILESOc1ccc(C(c2ccc(OCC=CCl)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H13ClF6O2/c19-10-1-11-27-15-8-4-13(5-9-15)16(17(20,21)22,18(23,24)25)12-2-6-14(26)7-3-12/h1-10,26H,11H2
InChIKeyWQYHDTAZMWWQRI-UHFFFAOYSA-N
MW410.74 g/mol
LogP5.93
Rot. Bonds5

About 4-[2-[4-(3-chloroprop-2-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol

4-[2-[4-(3-chloroprop-2-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol (PubChem CID 139671950) has the molecular formula C18H13ClF6O2 and a molecular weight of 410.74 g/mol. Its IUPAC name is 4-[2-[4-(3-chloroprop-2-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol.

Molecular Properties

Compound Name4-[2-[4-(3-chloroprop-2-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
PubChem CID139671950
Molecular FormulaC18H13ClF6O2
Molecular Weight410.74 g/mol
Exact Mass410.05
IUPAC Name4-[2-[4-(3-chloroprop-2-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
SMILESOc1ccc(C(c2ccc(OCC=CCl)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H13ClF6O2/c19-10-1-11-27-15-8-4-13(5-9-15)16(17(20,21)22,18(23,24)25)12-2-6-14(26)7-3-12/h1-10,26H,11H2
InChIKeyWQYHDTAZMWWQRI-UHFFFAOYSA-N
XLogP5.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.74
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-chloroprop-2-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The IUPAC name of 4-[2-[4-(3-chloroprop-2-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol (CID 139671950) is 4-[2-[4-(3-chloroprop-2-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol.
What is the SMILES notation for 4-[2-[4-(3-chloroprop-2-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The canonical SMILES for 4-[2-[4-(3-chloroprop-2-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol is Oc1ccc(C(c2ccc(OCC=CCl)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[2-[4-(3-chloroprop-2-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The InChIKey is WQYHDTAZMWWQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF6O2/c19-10-1-11-27-15-8-4-13(5-9-15)16(17(20,21)22,18(23,24)25)12-2-6-14(26)7-3-12/h1-10,26H,11H2.
What are the key properties of 4-[2-[4-(3-chloroprop-2-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
4-[2-[4-(3-chloroprop-2-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol has a molecular weight of 410.74 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-chloroprop-2-enoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol is sourced from PubChem (CID 139671950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).