N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-methyl-N-propan-2-ylmethanimidamide

C21H25F3N2O2 — CID 137362696

IUPACN'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-methyl-N-propan-2-ylmethanimidamide
SMILESCOc1cc(/N=C/N(C)C(C)C)c(C)cc1C(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H25F3N2O2/c1-14(2)26(4)13-25-18-12-19(28-5)17(11-15(18)3)20(27,21(22,23)24)16-9-7-6-8-10-16/h6-14,27H,1-5H3/b25-13+
InChIKeySWGCXPBFWHWEHC-DHRITJCHSA-N
MW394.44 g/mol
LogP4.80
Rot. Bonds6

About N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-methyl-N-propan-2-ylmethanimidamide

N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-methyl-N-propan-2-ylmethanimidamide (PubChem CID 137362696) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-methyl-N-propan-2-ylmethanimidamide.

Molecular Properties

Compound NameN'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-methyl-N-propan-2-ylmethanimidamide
PubChem CID137362696
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC NameN'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-methyl-N-propan-2-ylmethanimidamide
SMILESCOc1cc(/N=C/N(C)C(C)C)c(C)cc1C(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H25F3N2O2/c1-14(2)26(4)13-25-18-12-19(28-5)17(11-15(18)3)20(27,21(22,23)24)16-9-7-6-8-10-16/h6-14,27H,1-5H3/b25-13+
InChIKeySWGCXPBFWHWEHC-DHRITJCHSA-N
XLogP4.80
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
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 N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-methyl-N-propan-2-ylmethanimidamide?
The IUPAC name of N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-methyl-N-propan-2-ylmethanimidamide (CID 137362696) is N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-methyl-N-propan-2-ylmethanimidamide.
What is the SMILES notation for N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-methyl-N-propan-2-ylmethanimidamide?
The canonical SMILES for N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-methyl-N-propan-2-ylmethanimidamide is COc1cc(/N=C/N(C)C(C)C)c(C)cc1C(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-methyl-N-propan-2-ylmethanimidamide?
The InChIKey is SWGCXPBFWHWEHC-DHRITJCHSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-14(2)26(4)13-25-18-12-19(28-5)17(11-15(18)3)20(27,21(22,23)24)16-9-7-6-8-10-16/h6-14,27H,1-5H3/b25-13+.
What are the key properties of N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-methyl-N-propan-2-ylmethanimidamide?
N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-methyl-N-propan-2-ylmethanimidamide has a molecular weight of 394.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-methoxy-2-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-methyl-N-propan-2-ylmethanimidamide is sourced from PubChem (CID 137362696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).