3,6-dichloro-N-[(E)-3-phenylpropylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C15H12Cl2F3N3 — CID 134095920

IUPAC3,6-dichloro-N-[(E)-3-phenylpropylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cc(Cl)c(N/N=C/CCc2ccccc2)nc1Cl
InChIInChI=1S/C15H12Cl2F3N3/c16-12-9-11(15(18,19)20)13(17)22-14(12)23-21-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,8-9H,4,7H2,(H,22,23)/b21-8+
InChIKeyLCZBCEKPOZSIEX-ODCIPOBUSA-N
MW362.18 g/mol
LogP5.44
Rot. Bonds5

About 3,6-dichloro-N-[(E)-3-phenylpropylideneamino]-5-(trifluoromethyl)pyridin-2-amine

3,6-dichloro-N-[(E)-3-phenylpropylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 134095920) has the molecular formula C15H12Cl2F3N3 and a molecular weight of 362.18 g/mol. Its IUPAC name is 3,6-dichloro-N-[(E)-3-phenylpropylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3,6-dichloro-N-[(E)-3-phenylpropylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID134095920
Molecular FormulaC15H12Cl2F3N3
Molecular Weight362.18 g/mol
Exact Mass361.04
IUPAC Name3,6-dichloro-N-[(E)-3-phenylpropylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cc(Cl)c(N/N=C/CCc2ccccc2)nc1Cl
InChIInChI=1S/C15H12Cl2F3N3/c16-12-9-11(15(18,19)20)13(17)22-14(12)23-21-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,8-9H,4,7H2,(H,22,23)/b21-8+
InChIKeyLCZBCEKPOZSIEX-ODCIPOBUSA-N
XLogP5.44
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.18
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[(E)-3-phenylpropylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3,6-dichloro-N-[(E)-3-phenylpropylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 134095920) is 3,6-dichloro-N-[(E)-3-phenylpropylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3,6-dichloro-N-[(E)-3-phenylpropylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3,6-dichloro-N-[(E)-3-phenylpropylideneamino]-5-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1cc(Cl)c(N/N=C/CCc2ccccc2)nc1Cl.
What is the InChIKey of 3,6-dichloro-N-[(E)-3-phenylpropylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is LCZBCEKPOZSIEX-ODCIPOBUSA-N. The full InChI is InChI=1S/C15H12Cl2F3N3/c16-12-9-11(15(18,19)20)13(17)22-14(12)23-21-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,8-9H,4,7H2,(H,22,23)/b21-8+.
What are the key properties of 3,6-dichloro-N-[(E)-3-phenylpropylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
3,6-dichloro-N-[(E)-3-phenylpropylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 362.18 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[(E)-3-phenylpropylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 134095920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).