2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol

C13H14F3N3O — CID 172621325

IUPAC2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol
SMILESC=NC(=CN)/C(C)=C(\N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C13H14F3N3O/c1-7(10(6-17)19-2)12(18)9-4-3-8(5-11(9)20)13(14,15)16/h3-6,20H,2,17-18H2,1H3/b10-6?,12-7-
InChIKeyOYAOWMYLIYTJJC-HLISSNMBSA-N
MW285.27 g/mol
LogP2.60
Rot. Bonds3

About 2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol

2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol (PubChem CID 172621325) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol
PubChem CID172621325
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol
SMILESC=NC(=CN)/C(C)=C(\N)c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C13H14F3N3O/c1-7(10(6-17)19-2)12(18)9-4-3-8(5-11(9)20)13(14,15)16/h3-6,20H,2,17-18H2,1H3/b10-6?,12-7-
InChIKeyOYAOWMYLIYTJJC-HLISSNMBSA-N
XLogP2.60
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxyethenyl)-5-(trifluoromethyl)phenol
CID 162619024
2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-3-methylhepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol
CID 167492738
N'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride
CID 170260176
2-[N-[(E)-3-aminobut-2-enyl]-C-[(2E,4Z)-hepta-2,4-dien-2-yl]carbonimidoyl]-5-(trifluoromethyl)phenol
CID 167492934
ethane;N-[(Z)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-1-enyl]methanimine
CID 168887293
acetic acid;2-amino-4-(trifluoromethyl)phenol
CID 174902727
1-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84696388
2-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]-4-(trifluoromethyl)aniline
CID 123965171
N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanimine
CID 130239193
2-sulfanyl-5-(trifluoromethyl)phenol
CID 130035062
2-methoxy-4-(trifluoromethyl)benzamide
CID 3788214
(3Z)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine
CID 178030367

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol (CID 172621325) is 2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol is C=NC(=CN)/C(C)=C(\N)c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol?
The InChIKey is OYAOWMYLIYTJJC-HLISSNMBSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-7(10(6-17)19-2)12(18)9-4-3-8(5-11(9)20)13(14,15)16/h3-6,20H,2,17-18H2,1H3/b10-6?,12-7-.
What are the key properties of 2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol?
2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol has a molecular weight of 285.27 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1,4-diamino-2-methyl-3-(methylideneamino)buta-1,3-dienyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 172621325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).