sodium;2-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethenone;hydride

C17H8Cl2F3NaO — CID 175246210

IUPACsodium;2-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethenone;hydride
SMILESO=C=Cc1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.[H-].[Na+]
InChIInChI=1S/C17H7Cl2F3O.Na.H/c18-11-7-14-13-6-10(17(20,21)22)1-2-12(13)9(3-4-23)5-15(14)16(19)8-11;;/h1-3,5-8H;;/q;+1;-1
InChIKeyGOKORSZZEKMZAZ-UHFFFAOYSA-N
MW379.14 g/mol
LogP3.28
Rot. Bonds1

About sodium;2-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethenone;hydride

sodium;2-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethenone;hydride (PubChem CID 175246210) has the molecular formula C17H8Cl2F3NaO and a molecular weight of 379.14 g/mol. Its IUPAC name is sodium;2-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethenone;hydride.

Molecular Properties

Compound Namesodium;2-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethenone;hydride
PubChem CID175246210
Molecular FormulaC17H8Cl2F3NaO
Molecular Weight379.14 g/mol
Exact Mass377.98
IUPAC Namesodium;2-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethenone;hydride
SMILESO=C=Cc1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.[H-].[Na+]
InChIInChI=1S/C17H7Cl2F3O.Na.H/c18-11-7-14-13-6-10(17(20,21)22)1-2-12(13)9(3-4-23)5-15(14)16(19)8-11;;/h1-3,5-8H;;/q;+1;-1
InChIKeyGOKORSZZEKMZAZ-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.14
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethenone;hydride?
The IUPAC name of sodium;2-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethenone;hydride (CID 175246210) is sodium;2-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethenone;hydride.
What is the SMILES notation for sodium;2-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethenone;hydride?
The canonical SMILES for sodium;2-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethenone;hydride is O=C=Cc1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.[H-].[Na+].
What is the InChIKey of sodium;2-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethenone;hydride?
The InChIKey is GOKORSZZEKMZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7Cl2F3O.Na.H/c18-11-7-14-13-6-10(17(20,21)22)1-2-12(13)9(3-4-23)5-15(14)16(19)8-11;;/h1-3,5-8H;;/q;+1;-1.
What are the key properties of sodium;2-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethenone;hydride?
sodium;2-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethenone;hydride has a molecular weight of 379.14 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]ethenone;hydride is sourced from PubChem (CID 175246210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).