N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C20H20ClF3N4 — CID 50864991

IUPACN-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N/Nc3ccc(C(F)(F)F)cn3)cc21
InChIInChI=1S/C20H20ClF3N4/c1-12-9-19(2,3)28(4)17-8-16(21)13(7-15(12)17)10-26-27-18-6-5-14(11-25-18)20(22,23)24/h5-11H,1-4H3,(H,25,27)/b26-10+
InChIKeySQQRYMDLLSFRRE-NSKAYECMSA-N
MW408.86 g/mol
LogP5.83
Rot. Bonds3

About N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 50864991) has the molecular formula C20H20ClF3N4 and a molecular weight of 408.86 g/mol. Its IUPAC name is N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID50864991
Molecular FormulaC20H20ClF3N4
Molecular Weight408.86 g/mol
Exact Mass408.13
IUPAC NameN-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N/Nc3ccc(C(F)(F)F)cn3)cc21
InChIInChI=1S/C20H20ClF3N4/c1-12-9-19(2,3)28(4)17-8-16(21)13(7-15(12)17)10-26-27-18-6-5-14(11-25-18)20(22,23)24/h5-11H,1-4H3,(H,25,27)/b26-10+
InChIKeySQQRYMDLLSFRRE-NSKAYECMSA-N
XLogP5.83
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 50864991) is N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N/Nc3ccc(C(F)(F)F)cn3)cc21.
What is the InChIKey of N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is SQQRYMDLLSFRRE-NSKAYECMSA-N. The full InChI is InChI=1S/C20H20ClF3N4/c1-12-9-19(2,3)28(4)17-8-16(21)13(7-15(12)17)10-26-27-18-6-5-14(11-25-18)20(22,23)24/h5-11H,1-4H3,(H,25,27)/b26-10+.
What are the key properties of N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 408.86 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 50864991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).