N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C15H12F3N3O2 — CID 126075676

IUPACN-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc2c(cc1/C=N\Nc1ccc(C(F)(F)F)cn1)OCO2
InChIInChI=1S/C15H12F3N3O2/c1-9-4-12-13(23-8-22-12)5-10(9)6-20-21-14-3-2-11(7-19-14)15(16,17)18/h2-7H,8H2,1H3,(H,19,21)/b20-6-
InChIKeyXAQRXHMHXTZXAI-IOXNKQMXSA-N
MW323.27 g/mol
LogP3.58
Rot. Bonds3

About N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 126075676) has the molecular formula C15H12F3N3O2 and a molecular weight of 323.27 g/mol. Its IUPAC name is N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID126075676
Molecular FormulaC15H12F3N3O2
Molecular Weight323.27 g/mol
Exact Mass323.09
IUPAC NameN-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc2c(cc1/C=N\Nc1ccc(C(F)(F)F)cn1)OCO2
InChIInChI=1S/C15H12F3N3O2/c1-9-4-12-13(23-8-22-12)5-10(9)6-20-21-14-3-2-11(7-19-14)15(16,17)18/h2-7H,8H2,1H3,(H,19,21)/b20-6-
InChIKeyXAQRXHMHXTZXAI-IOXNKQMXSA-N
XLogP3.58
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[(2,4-dimethylphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 4854807
N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 2322247
methyl 2-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzoate
CID 8974838
N-(benzylideneamino)-5-(trifluoromethyl)pyridin-2-amine
CID 3937895
N-(pyridin-4-ylmethylideneamino)-5-(trifluoromethyl)pyridin-2-amine
CID 73428568
5-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 18229276
N-[(Z)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126109789
N-[(Z)-(3-chlorophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 6162877
N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126110569
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 136732774
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine
CID 3813086
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111843811

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 126075676) is N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is Cc1cc2c(cc1/C=N\Nc1ccc(C(F)(F)F)cn1)OCO2.
What is the InChIKey of N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is XAQRXHMHXTZXAI-IOXNKQMXSA-N. The full InChI is InChI=1S/C15H12F3N3O2/c1-9-4-12-13(23-8-22-12)5-10(9)6-20-21-14-3-2-11(7-19-14)15(16,17)18/h2-7H,8H2,1H3,(H,19,21)/b20-6-.
What are the key properties of N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 323.27 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 126075676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).