3,5-dichloro-4-[1-[3-(trifluoromethoxy)phenyl]but-1-enoxy]phenol

C17H13Cl2F3O3 — CID 57213870

IUPAC3,5-dichloro-4-[1-[3-(trifluoromethoxy)phenyl]but-1-enoxy]phenol
SMILESCCC=C(Oc1c(Cl)cc(O)cc1Cl)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H13Cl2F3O3/c1-2-4-15(24-16-13(18)8-11(23)9-14(16)19)10-5-3-6-12(7-10)25-17(20,21)22/h3-9,23H,2H2,1H3
InChIKeyWVMBLQRTBLXNFA-UHFFFAOYSA-N
MW393.19 g/mol
LogP6.43
Rot. Bonds5

About 3,5-dichloro-4-[1-[3-(trifluoromethoxy)phenyl]but-1-enoxy]phenol

3,5-dichloro-4-[1-[3-(trifluoromethoxy)phenyl]but-1-enoxy]phenol (PubChem CID 57213870) has the molecular formula C17H13Cl2F3O3 and a molecular weight of 393.19 g/mol. Its IUPAC name is 3,5-dichloro-4-[1-[3-(trifluoromethoxy)phenyl]but-1-enoxy]phenol.

Molecular Properties

Compound Name3,5-dichloro-4-[1-[3-(trifluoromethoxy)phenyl]but-1-enoxy]phenol
PubChem CID57213870
Molecular FormulaC17H13Cl2F3O3
Molecular Weight393.19 g/mol
Exact Mass392.02
IUPAC Name3,5-dichloro-4-[1-[3-(trifluoromethoxy)phenyl]but-1-enoxy]phenol
SMILESCCC=C(Oc1c(Cl)cc(O)cc1Cl)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H13Cl2F3O3/c1-2-4-15(24-16-13(18)8-11(23)9-14(16)19)10-5-3-6-12(7-10)25-17(20,21)22/h3-9,23H,2H2,1H3
InChIKeyWVMBLQRTBLXNFA-UHFFFAOYSA-N
XLogP6.43
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.19
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[1-[3-(trifluoromethoxy)phenyl]but-1-enoxy]phenol?
The IUPAC name of 3,5-dichloro-4-[1-[3-(trifluoromethoxy)phenyl]but-1-enoxy]phenol (CID 57213870) is 3,5-dichloro-4-[1-[3-(trifluoromethoxy)phenyl]but-1-enoxy]phenol.
What is the SMILES notation for 3,5-dichloro-4-[1-[3-(trifluoromethoxy)phenyl]but-1-enoxy]phenol?
The canonical SMILES for 3,5-dichloro-4-[1-[3-(trifluoromethoxy)phenyl]but-1-enoxy]phenol is CCC=C(Oc1c(Cl)cc(O)cc1Cl)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3,5-dichloro-4-[1-[3-(trifluoromethoxy)phenyl]but-1-enoxy]phenol?
The InChIKey is WVMBLQRTBLXNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3O3/c1-2-4-15(24-16-13(18)8-11(23)9-14(16)19)10-5-3-6-12(7-10)25-17(20,21)22/h3-9,23H,2H2,1H3.
What are the key properties of 3,5-dichloro-4-[1-[3-(trifluoromethoxy)phenyl]but-1-enoxy]phenol?
3,5-dichloro-4-[1-[3-(trifluoromethoxy)phenyl]but-1-enoxy]phenol has a molecular weight of 393.19 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[1-[3-(trifluoromethoxy)phenyl]but-1-enoxy]phenol is sourced from PubChem (CID 57213870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).