4-[2-(trifluoromethyl)-9H-phenothiazin-3-yl]butan-1-amine

C17H17F3N2S — CID 101395302

IUPAC4-[2-(trifluoromethyl)-9H-phenothiazin-3-yl]butan-1-amine
SMILESNCCCCc1cc2c(cc1C(F)(F)F)N=C1CC=CC=C1S2
InChIInChI=1S/C17H17F3N2S/c18-17(19,20)12-10-14-16(9-11(12)5-3-4-8-21)23-15-7-2-1-6-13(15)22-14/h1-2,7,9-10H,3-6,8,21H2
InChIKeyTVYLJOLAJFEVGT-UHFFFAOYSA-N
MW338.40 g/mol
LogP5.01
Rot. Bonds4

About 4-[2-(trifluoromethyl)-9H-phenothiazin-3-yl]butan-1-amine

4-[2-(trifluoromethyl)-9H-phenothiazin-3-yl]butan-1-amine (PubChem CID 101395302) has the molecular formula C17H17F3N2S and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)-9H-phenothiazin-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)-9H-phenothiazin-3-yl]butan-1-amine
PubChem CID101395302
Molecular FormulaC17H17F3N2S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name4-[2-(trifluoromethyl)-9H-phenothiazin-3-yl]butan-1-amine
SMILESNCCCCc1cc2c(cc1C(F)(F)F)N=C1CC=CC=C1S2
InChIInChI=1S/C17H17F3N2S/c18-17(19,20)12-10-14-16(9-11(12)5-3-4-8-21)23-15-7-2-1-6-13(15)22-14/h1-2,7,9-10H,3-6,8,21H2
InChIKeyTVYLJOLAJFEVGT-UHFFFAOYSA-N
XLogP5.01
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)-9H-phenothiazin-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(trifluoromethyl)-9H-phenothiazin-3-yl]butan-1-amine (CID 101395302) is 4-[2-(trifluoromethyl)-9H-phenothiazin-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(trifluoromethyl)-9H-phenothiazin-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(trifluoromethyl)-9H-phenothiazin-3-yl]butan-1-amine is NCCCCc1cc2c(cc1C(F)(F)F)N=C1CC=CC=C1S2.
What is the InChIKey of 4-[2-(trifluoromethyl)-9H-phenothiazin-3-yl]butan-1-amine?
The InChIKey is TVYLJOLAJFEVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2S/c18-17(19,20)12-10-14-16(9-11(12)5-3-4-8-21)23-15-7-2-1-6-13(15)22-14/h1-2,7,9-10H,3-6,8,21H2.
What are the key properties of 4-[2-(trifluoromethyl)-9H-phenothiazin-3-yl]butan-1-amine?
4-[2-(trifluoromethyl)-9H-phenothiazin-3-yl]butan-1-amine has a molecular weight of 338.40 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)-9H-phenothiazin-3-yl]butan-1-amine is sourced from PubChem (CID 101395302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).