10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride

C20H22ClF3N2S — CID 21333443

IUPAC10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
SMILESCl.FC(F)(F)c1ccc2c(c1)N(CCCN1CCCC1)c1ccccc1S2
InChIInChI=1S/C20H21F3N2S.ClH/c21-20(22,23)15-8-9-19-17(14-15)25(13-5-12-24-10-3-4-11-24)16-6-1-2-7-18(16)26-19;/h1-2,6-9,14H,3-5,10-13H2;1H
InChIKeyDDFTYIKIFPEQBU-UHFFFAOYSA-N
MW414.92 g/mol
LogP6.22
Rot. Bonds4

About 10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride

10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride (PubChem CID 21333443) has the molecular formula C20H22ClF3N2S and a molecular weight of 414.92 g/mol. Its IUPAC name is 10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride.

Molecular Properties

Compound Name10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
PubChem CID21333443
Molecular FormulaC20H22ClF3N2S
Molecular Weight414.92 g/mol
Exact Mass414.11
IUPAC Name10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
SMILESCl.FC(F)(F)c1ccc2c(c1)N(CCCN1CCCC1)c1ccccc1S2
InChIInChI=1S/C20H21F3N2S.ClH/c21-20(22,23)15-8-9-19-17(14-15)25(13-5-12-24-10-3-4-11-24)16-6-1-2-7-18(16)26-19;/h1-2,6-9,14H,3-5,10-13H2;1H
InChIKeyDDFTYIKIFPEQBU-UHFFFAOYSA-N
XLogP6.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.92
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride?
The IUPAC name of 10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride (CID 21333443) is 10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride.
What is the SMILES notation for 10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride?
The canonical SMILES for 10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride is Cl.FC(F)(F)c1ccc2c(c1)N(CCCN1CCCC1)c1ccccc1S2.
What is the InChIKey of 10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride?
The InChIKey is DDFTYIKIFPEQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2S.ClH/c21-20(22,23)15-8-9-19-17(14-15)25(13-5-12-24-10-3-4-11-24)16-6-1-2-7-18(16)26-19;/h1-2,6-9,14H,3-5,10-13H2;1H.
What are the key properties of 10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride?
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride has a molecular weight of 414.92 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride is sourced from PubChem (CID 21333443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).