10-ethyl-3,7-bis(1,1,2,2,2-pentafluoroethyl)phenothiazine

C18H11F10NS — CID 118595875

IUPAC10-ethyl-3,7-bis(1,1,2,2,2-pentafluoroethyl)phenothiazine
SMILESCCN1c2ccc(C(F)(F)C(F)(F)F)cc2Sc2cc(C(F)(F)C(F)(F)F)ccc21
InChIInChI=1S/C18H11F10NS/c1-2-29-11-5-3-9(15(19,20)17(23,24)25)7-13(11)30-14-8-10(4-6-12(14)29)16(21,22)18(26,27)28/h3-8H,2H2,1H3
InChIKeyKTVXGXMAIIJBFW-UHFFFAOYSA-N
MW463.34 g/mol
LogP7.62
Rot. Bonds3

About 10-ethyl-3,7-bis(1,1,2,2,2-pentafluoroethyl)phenothiazine

10-ethyl-3,7-bis(1,1,2,2,2-pentafluoroethyl)phenothiazine (PubChem CID 118595875) has the molecular formula C18H11F10NS and a molecular weight of 463.34 g/mol. Its IUPAC name is 10-ethyl-3,7-bis(1,1,2,2,2-pentafluoroethyl)phenothiazine.

Molecular Properties

Compound Name10-ethyl-3,7-bis(1,1,2,2,2-pentafluoroethyl)phenothiazine
PubChem CID118595875
Molecular FormulaC18H11F10NS
Molecular Weight463.34 g/mol
Exact Mass463.05
IUPAC Name10-ethyl-3,7-bis(1,1,2,2,2-pentafluoroethyl)phenothiazine
SMILESCCN1c2ccc(C(F)(F)C(F)(F)F)cc2Sc2cc(C(F)(F)C(F)(F)F)ccc21
InChIInChI=1S/C18H11F10NS/c1-2-29-11-5-3-9(15(19,20)17(23,24)25)7-13(11)30-14-8-10(4-6-12(14)29)16(21,22)18(26,27)28/h3-8H,2H2,1H3
InChIKeyKTVXGXMAIIJBFW-UHFFFAOYSA-N
XLogP7.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.34
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-3,7-bis(1,1,2,2,2-pentafluoroethyl)phenothiazine?
The IUPAC name of 10-ethyl-3,7-bis(1,1,2,2,2-pentafluoroethyl)phenothiazine (CID 118595875) is 10-ethyl-3,7-bis(1,1,2,2,2-pentafluoroethyl)phenothiazine.
What is the SMILES notation for 10-ethyl-3,7-bis(1,1,2,2,2-pentafluoroethyl)phenothiazine?
The canonical SMILES for 10-ethyl-3,7-bis(1,1,2,2,2-pentafluoroethyl)phenothiazine is CCN1c2ccc(C(F)(F)C(F)(F)F)cc2Sc2cc(C(F)(F)C(F)(F)F)ccc21.
What is the InChIKey of 10-ethyl-3,7-bis(1,1,2,2,2-pentafluoroethyl)phenothiazine?
The InChIKey is KTVXGXMAIIJBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F10NS/c1-2-29-11-5-3-9(15(19,20)17(23,24)25)7-13(11)30-14-8-10(4-6-12(14)29)16(21,22)18(26,27)28/h3-8H,2H2,1H3.
What are the key properties of 10-ethyl-3,7-bis(1,1,2,2,2-pentafluoroethyl)phenothiazine?
10-ethyl-3,7-bis(1,1,2,2,2-pentafluoroethyl)phenothiazine has a molecular weight of 463.34 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-3,7-bis(1,1,2,2,2-pentafluoroethyl)phenothiazine is sourced from PubChem (CID 118595875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).