(E)-2-(2-chlorophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-prop-2-enylsulfanylethenamine

C17H13Cl2F3N2S — CID 70123816

IUPAC(E)-2-(2-chlorophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-prop-2-enylsulfanylethenamine
SMILESC=CCS/C(=C(/N)c1ncc(C(F)(F)F)cc1Cl)c1ccccc1Cl
InChIInChI=1S/C17H13Cl2F3N2S/c1-2-7-25-16(11-5-3-4-6-12(11)18)14(23)15-13(19)8-10(9-24-15)17(20,21)22/h2-6,8-9H,1,7,23H2/b16-14+
InChIKeyPFIPVODXXGXVPG-JQIJEIRASA-N
MW405.27 g/mol
LogP6.11
Rot. Bonds5

About (E)-2-(2-chlorophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-prop-2-enylsulfanylethenamine

(E)-2-(2-chlorophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-prop-2-enylsulfanylethenamine (PubChem CID 70123816) has the molecular formula C17H13Cl2F3N2S and a molecular weight of 405.27 g/mol. Its IUPAC name is (E)-2-(2-chlorophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-prop-2-enylsulfanylethenamine.

Molecular Properties

Compound Name(E)-2-(2-chlorophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-prop-2-enylsulfanylethenamine
PubChem CID70123816
Molecular FormulaC17H13Cl2F3N2S
Molecular Weight405.27 g/mol
Exact Mass404.01
IUPAC Name(E)-2-(2-chlorophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-prop-2-enylsulfanylethenamine
SMILESC=CCS/C(=C(/N)c1ncc(C(F)(F)F)cc1Cl)c1ccccc1Cl
InChIInChI=1S/C17H13Cl2F3N2S/c1-2-7-25-16(11-5-3-4-6-12(11)18)14(23)15-13(19)8-10(9-24-15)17(20,21)22/h2-6,8-9H,1,7,23H2/b16-14+
InChIKeyPFIPVODXXGXVPG-JQIJEIRASA-N
XLogP6.11
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.27
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-chlorophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-prop-2-enylsulfanylethenamine?
The IUPAC name of (E)-2-(2-chlorophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-prop-2-enylsulfanylethenamine (CID 70123816) is (E)-2-(2-chlorophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-prop-2-enylsulfanylethenamine.
What is the SMILES notation for (E)-2-(2-chlorophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-prop-2-enylsulfanylethenamine?
The canonical SMILES for (E)-2-(2-chlorophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-prop-2-enylsulfanylethenamine is C=CCS/C(=C(/N)c1ncc(C(F)(F)F)cc1Cl)c1ccccc1Cl.
What is the InChIKey of (E)-2-(2-chlorophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-prop-2-enylsulfanylethenamine?
The InChIKey is PFIPVODXXGXVPG-JQIJEIRASA-N. The full InChI is InChI=1S/C17H13Cl2F3N2S/c1-2-7-25-16(11-5-3-4-6-12(11)18)14(23)15-13(19)8-10(9-24-15)17(20,21)22/h2-6,8-9H,1,7,23H2/b16-14+.
What are the key properties of (E)-2-(2-chlorophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-prop-2-enylsulfanylethenamine?
(E)-2-(2-chlorophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-prop-2-enylsulfanylethenamine has a molecular weight of 405.27 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-chlorophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-prop-2-enylsulfanylethenamine is sourced from PubChem (CID 70123816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).