5-methoxy-N,2-dimethyl-N-propan-2-yl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzenecarboximidamide

C21H25F3N2O2 — CID 175784621

IUPAC5-methoxy-N,2-dimethyl-N-propan-2-yl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzenecarboximidamide
SMILES[H]/N=C(/c1cc(OC)c(C(O)(c2ccccc2)C(F)(F)F)cc1C)N(C)C(C)C
InChIInChI=1S/C21H25F3N2O2/c1-13(2)26(4)19(25)16-12-18(28-5)17(11-14(16)3)20(27,21(22,23)24)15-9-7-6-8-10-15/h6-13,25,27H,1-5H3/b25-19-
InChIKeyNRTTZRIVNMIKLE-PLRJNAJWSA-N
MW394.44 g/mol
LogP4.47
Rot. Bonds5

About 5-methoxy-N,2-dimethyl-N-propan-2-yl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzenecarboximidamide

5-methoxy-N,2-dimethyl-N-propan-2-yl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzenecarboximidamide (PubChem CID 175784621) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 5-methoxy-N,2-dimethyl-N-propan-2-yl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-methoxy-N,2-dimethyl-N-propan-2-yl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzenecarboximidamide
PubChem CID175784621
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name5-methoxy-N,2-dimethyl-N-propan-2-yl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzenecarboximidamide
SMILES[H]/N=C(/c1cc(OC)c(C(O)(c2ccccc2)C(F)(F)F)cc1C)N(C)C(C)C
InChIInChI=1S/C21H25F3N2O2/c1-13(2)26(4)19(25)16-12-18(28-5)17(11-14(16)3)20(27,21(22,23)24)15-9-7-6-8-10-15/h6-13,25,27H,1-5H3/b25-19-
InChIKeyNRTTZRIVNMIKLE-PLRJNAJWSA-N
XLogP4.47
TPSA56.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N,2-dimethyl-N-propan-2-yl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzenecarboximidamide?
The IUPAC name of 5-methoxy-N,2-dimethyl-N-propan-2-yl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzenecarboximidamide (CID 175784621) is 5-methoxy-N,2-dimethyl-N-propan-2-yl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzenecarboximidamide.
What is the SMILES notation for 5-methoxy-N,2-dimethyl-N-propan-2-yl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzenecarboximidamide?
The canonical SMILES for 5-methoxy-N,2-dimethyl-N-propan-2-yl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzenecarboximidamide is [H]/N=C(/c1cc(OC)c(C(O)(c2ccccc2)C(F)(F)F)cc1C)N(C)C(C)C.
What is the InChIKey of 5-methoxy-N,2-dimethyl-N-propan-2-yl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzenecarboximidamide?
The InChIKey is NRTTZRIVNMIKLE-PLRJNAJWSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-13(2)26(4)19(25)16-12-18(28-5)17(11-14(16)3)20(27,21(22,23)24)15-9-7-6-8-10-15/h6-13,25,27H,1-5H3/b25-19-.
What are the key properties of 5-methoxy-N,2-dimethyl-N-propan-2-yl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzenecarboximidamide?
5-methoxy-N,2-dimethyl-N-propan-2-yl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzenecarboximidamide has a molecular weight of 394.44 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N,2-dimethyl-N-propan-2-yl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)benzenecarboximidamide is sourced from PubChem (CID 175784621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).