(1R)-N-tert-butylsulfanyl-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]prop-2-en-1-amine

C14H19F3N2OS — CID 86635616

IUPAC(1R)-N-tert-butylsulfanyl-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]prop-2-en-1-amine
SMILESC=C[C@@H](NSC(C)(C)C)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C14H19F3N2OS/c1-5-11(19-21-13(2,3)4)12-7-6-10(8-18-12)20-9-14(15,16)17/h5-8,11,19H,1,9H2,2-4H3/t11-/m1/s1
InChIKeyYGZYGYIDKPXNPE-LLVKDONJSA-N
MW320.38 g/mol
LogP4.29
Rot. Bonds6

About (1R)-N-tert-butylsulfanyl-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]prop-2-en-1-amine

(1R)-N-tert-butylsulfanyl-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]prop-2-en-1-amine (PubChem CID 86635616) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is (1R)-N-tert-butylsulfanyl-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(1R)-N-tert-butylsulfanyl-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]prop-2-en-1-amine
PubChem CID86635616
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name(1R)-N-tert-butylsulfanyl-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]prop-2-en-1-amine
SMILESC=C[C@@H](NSC(C)(C)C)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C14H19F3N2OS/c1-5-11(19-21-13(2,3)4)12-7-6-10(8-18-12)20-9-14(15,16)17/h5-8,11,19H,1,9H2,2-4H3/t11-/m1/s1
InChIKeyYGZYGYIDKPXNPE-LLVKDONJSA-N
XLogP4.29
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-N-tert-butylsulfanyl-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]prop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-N-tert-butylsulfanyl-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]prop-2-en-1-amine?
The IUPAC name of (1R)-N-tert-butylsulfanyl-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]prop-2-en-1-amine (CID 86635616) is (1R)-N-tert-butylsulfanyl-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]prop-2-en-1-amine.
What is the SMILES notation for (1R)-N-tert-butylsulfanyl-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]prop-2-en-1-amine?
The canonical SMILES for (1R)-N-tert-butylsulfanyl-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]prop-2-en-1-amine is C=C[C@@H](NSC(C)(C)C)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (1R)-N-tert-butylsulfanyl-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]prop-2-en-1-amine?
The InChIKey is YGZYGYIDKPXNPE-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-5-11(19-21-13(2,3)4)12-7-6-10(8-18-12)20-9-14(15,16)17/h5-8,11,19H,1,9H2,2-4H3/t11-/m1/s1.
What are the key properties of (1R)-N-tert-butylsulfanyl-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]prop-2-en-1-amine?
(1R)-N-tert-butylsulfanyl-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]prop-2-en-1-amine has a molecular weight of 320.38 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-tert-butylsulfanyl-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]prop-2-en-1-amine is sourced from PubChem (CID 86635616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).