sodium;1-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propan-1-one;hydride

C16H11BrCl2F3NaO2 — CID 173426892

IUPACsodium;1-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propan-1-one;hydride
SMILESCCC(=O)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1Br.[H-].[Na+]
InChIInChI=1S/C16H10BrCl2F3O2.Na.H/c1-2-14(23)10-7-9(3-4-11(10)17)24-15-12(18)5-8(6-13(15)19)16(20,21)22;;/h3-7H,2H2,1H3;;/q;+1;-1
InChIKeyOVGWBVVPQOCZAR-UHFFFAOYSA-N
MW466.06 g/mol
LogP4.28
Rot. Bonds4

About sodium;1-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propan-1-one;hydride

sodium;1-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propan-1-one;hydride (PubChem CID 173426892) has the molecular formula C16H11BrCl2F3NaO2 and a molecular weight of 466.06 g/mol. Its IUPAC name is sodium;1-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propan-1-one;hydride.

Molecular Properties

Compound Namesodium;1-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propan-1-one;hydride
PubChem CID173426892
Molecular FormulaC16H11BrCl2F3NaO2
Molecular Weight466.06 g/mol
Exact Mass463.92
IUPAC Namesodium;1-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propan-1-one;hydride
SMILESCCC(=O)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1Br.[H-].[Na+]
InChIInChI=1S/C16H10BrCl2F3O2.Na.H/c1-2-14(23)10-7-9(3-4-11(10)17)24-15-12(18)5-8(6-13(15)19)16(20,21)22;;/h3-7H,2H2,1H3;;/q;+1;-1
InChIKeyOVGWBVVPQOCZAR-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.06
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium;1-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propan-1-one;hydride?
The IUPAC name of sodium;1-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propan-1-one;hydride (CID 173426892) is sodium;1-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propan-1-one;hydride.
What is the SMILES notation for sodium;1-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propan-1-one;hydride?
The canonical SMILES for sodium;1-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propan-1-one;hydride is CCC(=O)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1Br.[H-].[Na+].
What is the InChIKey of sodium;1-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propan-1-one;hydride?
The InChIKey is OVGWBVVPQOCZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl2F3O2.Na.H/c1-2-14(23)10-7-9(3-4-11(10)17)24-15-12(18)5-8(6-13(15)19)16(20,21)22;;/h3-7H,2H2,1H3;;/q;+1;-1.
What are the key properties of sodium;1-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propan-1-one;hydride?
sodium;1-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propan-1-one;hydride has a molecular weight of 466.06 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]propan-1-one;hydride is sourced from PubChem (CID 173426892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).