3-chloro-N-[(Z)-1-(4-cyclohexylphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C20H21ClF3N3 — CID 6163520

IUPAC3-chloro-N-[(Z)-1-(4-cyclohexylphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESC/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H21ClF3N3/c1-13(14-7-9-16(10-8-14)15-5-3-2-4-6-15)26-27-19-18(21)11-17(12-25-19)20(22,23)24/h7-12,15H,2-6H2,1H3,(H,25,27)/b26-13-
InChIKeyQHHXVUJUOHHDAT-ZMFRSBBQSA-N
MW395.86 g/mol
LogP6.64
Rot. Bonds4

About 3-chloro-N-[(Z)-1-(4-cyclohexylphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine

3-chloro-N-[(Z)-1-(4-cyclohexylphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 6163520) has the molecular formula C20H21ClF3N3 and a molecular weight of 395.86 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-1-(4-cyclohexylphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[(Z)-1-(4-cyclohexylphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID6163520
Molecular FormulaC20H21ClF3N3
Molecular Weight395.86 g/mol
Exact Mass395.14
IUPAC Name3-chloro-N-[(Z)-1-(4-cyclohexylphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESC/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H21ClF3N3/c1-13(14-7-9-16(10-8-14)15-5-3-2-4-6-15)26-27-19-18(21)11-17(12-25-19)20(22,23)24/h7-12,15H,2-6H2,1H3,(H,25,27)/b26-13-
InChIKeyQHHXVUJUOHHDAT-ZMFRSBBQSA-N
XLogP6.64
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.86
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-chloro-N-[(Z)-1-(4-cyclohexylphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-chloro-N-[(Z)-1-(4-cyclohexylphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 6163520) is 3-chloro-N-[(Z)-1-(4-cyclohexylphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3-chloro-N-[(Z)-1-(4-cyclohexylphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-chloro-N-[(Z)-1-(4-cyclohexylphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine is C/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 3-chloro-N-[(Z)-1-(4-cyclohexylphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is QHHXVUJUOHHDAT-ZMFRSBBQSA-N. The full InChI is InChI=1S/C20H21ClF3N3/c1-13(14-7-9-16(10-8-14)15-5-3-2-4-6-15)26-27-19-18(21)11-17(12-25-19)20(22,23)24/h7-12,15H,2-6H2,1H3,(H,25,27)/b26-13-.
What are the key properties of 3-chloro-N-[(Z)-1-(4-cyclohexylphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
3-chloro-N-[(Z)-1-(4-cyclohexylphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 395.86 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-1-(4-cyclohexylphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 6163520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).