N,N-di(propan-2-yl)-4-[2-(trifluoromethyl)phenothiazin-10-yl]but-2-yn-1-amine

C23H25F3N2S — CID 21390491

IUPACN,N-di(propan-2-yl)-4-[2-(trifluoromethyl)phenothiazin-10-yl]but-2-yn-1-amine
SMILESCC(C)N(CC#CCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)C(C)C
InChIInChI=1S/C23H25F3N2S/c1-16(2)27(17(3)4)13-7-8-14-28-19-9-5-6-10-21(19)29-22-12-11-18(15-20(22)28)23(24,25)26/h5-6,9-12,15-17H,13-14H2,1-4H3
InChIKeyIVXQNQNNNWBNJX-UHFFFAOYSA-N
MW418.53 g/mol
LogP6.43
Rot. Bonds4

About N,N-di(propan-2-yl)-4-[2-(trifluoromethyl)phenothiazin-10-yl]but-2-yn-1-amine

N,N-di(propan-2-yl)-4-[2-(trifluoromethyl)phenothiazin-10-yl]but-2-yn-1-amine (PubChem CID 21390491) has the molecular formula C23H25F3N2S and a molecular weight of 418.53 g/mol. Its IUPAC name is N,N-di(propan-2-yl)-4-[2-(trifluoromethyl)phenothiazin-10-yl]but-2-yn-1-amine.

Molecular Properties

Compound NameN,N-di(propan-2-yl)-4-[2-(trifluoromethyl)phenothiazin-10-yl]but-2-yn-1-amine
PubChem CID21390491
Molecular FormulaC23H25F3N2S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC NameN,N-di(propan-2-yl)-4-[2-(trifluoromethyl)phenothiazin-10-yl]but-2-yn-1-amine
SMILESCC(C)N(CC#CCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)C(C)C
InChIInChI=1S/C23H25F3N2S/c1-16(2)27(17(3)4)13-7-8-14-28-19-9-5-6-10-21(19)29-22-12-11-18(15-20(22)28)23(24,25)26/h5-6,9-12,15-17H,13-14H2,1-4H3
InChIKeyIVXQNQNNNWBNJX-UHFFFAOYSA-N
XLogP6.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-di(propan-2-yl)-4-[2-(trifluoromethyl)phenothiazin-10-yl]but-2-yn-1-amine?
The IUPAC name of N,N-di(propan-2-yl)-4-[2-(trifluoromethyl)phenothiazin-10-yl]but-2-yn-1-amine (CID 21390491) is N,N-di(propan-2-yl)-4-[2-(trifluoromethyl)phenothiazin-10-yl]but-2-yn-1-amine.
What is the SMILES notation for N,N-di(propan-2-yl)-4-[2-(trifluoromethyl)phenothiazin-10-yl]but-2-yn-1-amine?
The canonical SMILES for N,N-di(propan-2-yl)-4-[2-(trifluoromethyl)phenothiazin-10-yl]but-2-yn-1-amine is CC(C)N(CC#CCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)C(C)C.
What is the InChIKey of N,N-di(propan-2-yl)-4-[2-(trifluoromethyl)phenothiazin-10-yl]but-2-yn-1-amine?
The InChIKey is IVXQNQNNNWBNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2S/c1-16(2)27(17(3)4)13-7-8-14-28-19-9-5-6-10-21(19)29-22-12-11-18(15-20(22)28)23(24,25)26/h5-6,9-12,15-17H,13-14H2,1-4H3.
What are the key properties of N,N-di(propan-2-yl)-4-[2-(trifluoromethyl)phenothiazin-10-yl]but-2-yn-1-amine?
N,N-di(propan-2-yl)-4-[2-(trifluoromethyl)phenothiazin-10-yl]but-2-yn-1-amine has a molecular weight of 418.53 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(propan-2-yl)-4-[2-(trifluoromethyl)phenothiazin-10-yl]but-2-yn-1-amine is sourced from PubChem (CID 21390491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).