2-fluoro-N'-hydroxy-N-methyl-4-(trifluoromethyl)-N-[(Z)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzenecarboximidamide

C19H15F7N2O — CID 129271791

IUPAC2-fluoro-N'-hydroxy-N-methyl-4-(trifluoromethyl)-N-[(Z)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzenecarboximidamide
SMILESC/C=C(/c1ccc(C(F)(F)F)cc1)N(C)/C(=N/O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C19H15F7N2O/c1-3-16(11-4-6-12(7-5-11)18(21,22)23)28(2)17(27-29)14-9-8-13(10-15(14)20)19(24,25)26/h3-10,29H,1-2H3/b16-3-,27-17+
InChIKeyMHNYYVOUTPEPAR-WPFADJKESA-N
MW420.33 g/mol
LogP5.99
Rot. Bonds3

About 2-fluoro-N'-hydroxy-N-methyl-4-(trifluoromethyl)-N-[(Z)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzenecarboximidamide

2-fluoro-N'-hydroxy-N-methyl-4-(trifluoromethyl)-N-[(Z)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzenecarboximidamide (PubChem CID 129271791) has the molecular formula C19H15F7N2O and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-fluoro-N'-hydroxy-N-methyl-4-(trifluoromethyl)-N-[(Z)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-N'-hydroxy-N-methyl-4-(trifluoromethyl)-N-[(Z)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzenecarboximidamide
PubChem CID129271791
Molecular FormulaC19H15F7N2O
Molecular Weight420.33 g/mol
Exact Mass420.11
IUPAC Name2-fluoro-N'-hydroxy-N-methyl-4-(trifluoromethyl)-N-[(Z)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzenecarboximidamide
SMILESC/C=C(/c1ccc(C(F)(F)F)cc1)N(C)/C(=N/O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C19H15F7N2O/c1-3-16(11-4-6-12(7-5-11)18(21,22)23)28(2)17(27-29)14-9-8-13(10-15(14)20)19(24,25)26/h3-10,29H,1-2H3/b16-3-,27-17+
InChIKeyMHNYYVOUTPEPAR-WPFADJKESA-N
XLogP5.99
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.33
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 2-fluoro-N'-hydroxy-N-methyl-4-(trifluoromethyl)-N-[(Z)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzenecarboximidamide?
The IUPAC name of 2-fluoro-N'-hydroxy-N-methyl-4-(trifluoromethyl)-N-[(Z)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzenecarboximidamide (CID 129271791) is 2-fluoro-N'-hydroxy-N-methyl-4-(trifluoromethyl)-N-[(Z)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-N'-hydroxy-N-methyl-4-(trifluoromethyl)-N-[(Z)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-N'-hydroxy-N-methyl-4-(trifluoromethyl)-N-[(Z)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzenecarboximidamide is C/C=C(/c1ccc(C(F)(F)F)cc1)N(C)/C(=N/O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N'-hydroxy-N-methyl-4-(trifluoromethyl)-N-[(Z)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzenecarboximidamide?
The InChIKey is MHNYYVOUTPEPAR-WPFADJKESA-N. The full InChI is InChI=1S/C19H15F7N2O/c1-3-16(11-4-6-12(7-5-11)18(21,22)23)28(2)17(27-29)14-9-8-13(10-15(14)20)19(24,25)26/h3-10,29H,1-2H3/b16-3-,27-17+.
What are the key properties of 2-fluoro-N'-hydroxy-N-methyl-4-(trifluoromethyl)-N-[(Z)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzenecarboximidamide?
2-fluoro-N'-hydroxy-N-methyl-4-(trifluoromethyl)-N-[(Z)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzenecarboximidamide has a molecular weight of 420.33 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-hydroxy-N-methyl-4-(trifluoromethyl)-N-[(Z)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 129271791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).