(1S)-3-phenyl-1-[3-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-amine

C15H11F3N2 — CID 71165415

IUPAC(1S)-3-phenyl-1-[3-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-amine
SMILESN[C@@H](C#Cc1ccccc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C15H11F3N2/c16-15(17,18)12-7-4-10-20-14(12)13(19)9-8-11-5-2-1-3-6-11/h1-7,10,13H,19H2/t13-/m0/s1
InChIKeyBBQCQPLYRPMKTP-ZDUSSCGKSA-N
MW276.26 g/mol
LogP3.15
Rot. Bonds1

About (1S)-3-phenyl-1-[3-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-amine

(1S)-3-phenyl-1-[3-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-amine (PubChem CID 71165415) has the molecular formula C15H11F3N2 and a molecular weight of 276.26 g/mol. Its IUPAC name is (1S)-3-phenyl-1-[3-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name(1S)-3-phenyl-1-[3-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-amine
PubChem CID71165415
Molecular FormulaC15H11F3N2
Molecular Weight276.26 g/mol
Exact Mass276.09
IUPAC Name(1S)-3-phenyl-1-[3-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-amine
SMILESN[C@@H](C#Cc1ccccc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C15H11F3N2/c16-15(17,18)12-7-4-10-20-14(12)13(19)9-8-11-5-2-1-3-6-11/h1-7,10,13H,19H2/t13-/m0/s1
InChIKeyBBQCQPLYRPMKTP-ZDUSSCGKSA-N
XLogP3.15
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S)-3-phenyl-1-[3-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-amine?
The IUPAC name of (1S)-3-phenyl-1-[3-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-amine (CID 71165415) is (1S)-3-phenyl-1-[3-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-amine.
What is the SMILES notation for (1S)-3-phenyl-1-[3-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-amine?
The canonical SMILES for (1S)-3-phenyl-1-[3-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-amine is N[C@@H](C#Cc1ccccc1)c1ncccc1C(F)(F)F.
What is the InChIKey of (1S)-3-phenyl-1-[3-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-amine?
The InChIKey is BBQCQPLYRPMKTP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H11F3N2/c16-15(17,18)12-7-4-10-20-14(12)13(19)9-8-11-5-2-1-3-6-11/h1-7,10,13H,19H2/t13-/m0/s1.
What are the key properties of (1S)-3-phenyl-1-[3-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-amine?
(1S)-3-phenyl-1-[3-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-amine has a molecular weight of 276.26 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-phenyl-1-[3-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-amine is sourced from PubChem (CID 71165415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).