[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine

C26H20F6N4O — CID 172930306

IUPAC[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine
SMILESNCc1cccc(-c2cccc(C(F)(F)F)c2)n1.O/N=C/c1cccc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H9F3N2O.C13H11F3N2/c14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(18-12)8-17-19;14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(8-17)18-12/h1-8,19H;1-7H,8,17H2/b17-8+;
InChIKeyNLDTZBFVQQLXJZ-XIDBHWPPSA-N
MW518.46 g/mol
LogP6.80
Rot. Bonds4

About [6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine

[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine (PubChem CID 172930306) has the molecular formula C26H20F6N4O and a molecular weight of 518.46 g/mol. Its IUPAC name is [6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine
PubChem CID172930306
Molecular FormulaC26H20F6N4O
Molecular Weight518.46 g/mol
Exact Mass518.15
IUPAC Name[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine
SMILESNCc1cccc(-c2cccc(C(F)(F)F)c2)n1.O/N=C/c1cccc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H9F3N2O.C13H11F3N2/c14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(18-12)8-17-19;14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(8-17)18-12/h1-8,19H;1-7H,8,17H2/b17-8+;
InChIKeyNLDTZBFVQQLXJZ-XIDBHWPPSA-N
XLogP6.80
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetaldehyde
CID 87368454
N'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide
CID 137159118
[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;dihydrochloride
CID 171365585
[3-fluoro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanol
CID 133089809
6-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 67173582
[2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanamine
CID 81455778
[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]methanamine
CID 106907819
3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentan-3-amine
CID 61337275
[2-fluoro-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanol
CID 133089796
3-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
CID 88932507
2-(4,4-difluorobut-3-enylsulfanyl)-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 21478911
(NZ)-N-[[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydroxylamine
CID 97136470

Frequently Asked Questions

What is the IUPAC name of [6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine?
The IUPAC name of [6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine (CID 172930306) is [6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine.
What is the SMILES notation for [6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine?
The canonical SMILES for [6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine is NCc1cccc(-c2cccc(C(F)(F)F)c2)n1.O/N=C/c1cccc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of [6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine?
The InChIKey is NLDTZBFVQQLXJZ-XIDBHWPPSA-N. The full InChI is InChI=1S/C13H9F3N2O.C13H11F3N2/c14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(18-12)8-17-19;14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(8-17)18-12/h1-8,19H;1-7H,8,17H2/b17-8+;.
What are the key properties of [6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine?
[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine has a molecular weight of 518.46 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanamine;(NE)-N-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]hydroxylamine is sourced from PubChem (CID 172930306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).