4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine

C17H17F3N2S — CID 10343939

IUPAC4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine
SMILESNCCCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H17F3N2S/c18-17(19,20)12-7-8-16-14(11-12)22(10-4-3-9-21)13-5-1-2-6-15(13)23-16/h1-2,5-8,11H,3-4,9-10,21H2
InChIKeySHXYOOWNQCXHIT-UHFFFAOYSA-N
MW338.40 g/mol
LogP5.05
Rot. Bonds4

About 4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine

4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine (PubChem CID 10343939) has the molecular formula C17H17F3N2S and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine
PubChem CID10343939
Molecular FormulaC17H17F3N2S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine
SMILESNCCCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H17F3N2S/c18-17(19,20)12-7-8-16-14(11-12)22(10-4-3-9-21)13-5-1-2-6-15(13)23-16/h1-2,5-8,11H,3-4,9-10,21H2
InChIKeySHXYOOWNQCXHIT-UHFFFAOYSA-N
XLogP5.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 55.05
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)phenothiazin-10-yl]butan-1-amine?
The IUPAC name of 4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine (CID 10343939) is 4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine?
The canonical SMILES for 4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine is NCCCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine?
The InChIKey is SHXYOOWNQCXHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2S/c18-17(19,20)12-7-8-16-14(11-12)22(10-4-3-9-21)13-5-1-2-6-15(13)23-16/h1-2,5-8,11H,3-4,9-10,21H2.
What are the key properties of 4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine?
4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine has a molecular weight of 338.40 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine is sourced from PubChem (CID 10343939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).