2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N'-(methylamino)ethanimidamide

C11H11F6N3O — CID 143169593

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N'-(methylamino)ethanimidamide
SMILESCN/N=C(\N)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H11F6N3O/c1-19-20-9(18)8(21)5-2-6(10(12,13)14)4-7(3-5)11(15,16)17/h2-4,8,19,21H,1H3,(H2,18,20)
InChIKeyXKBFUWLTUMVCDB-UHFFFAOYSA-N
MW315.22 g/mol
LogP2.25
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N'-(methylamino)ethanimidamide

2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N'-(methylamino)ethanimidamide (PubChem CID 143169593) has the molecular formula C11H11F6N3O and a molecular weight of 315.22 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N'-(methylamino)ethanimidamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N'-(methylamino)ethanimidamide
PubChem CID143169593
Molecular FormulaC11H11F6N3O
Molecular Weight315.22 g/mol
Exact Mass315.08
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N'-(methylamino)ethanimidamide
SMILESCN/N=C(\N)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H11F6N3O/c1-19-20-9(18)8(21)5-2-6(10(12,13)14)4-7(3-5)11(15,16)17/h2-4,8,19,21H,1H3,(H2,18,20)
InChIKeyXKBFUWLTUMVCDB-UHFFFAOYSA-N
XLogP2.25
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
methyl 2-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108717
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 82685028
(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 20599034
3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 173252522
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 10384209
(3R)-3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 87395828
1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine
CID 64615079
1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;2-hydroxybutanedioic acid
CID 53396449
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine
CID 118492067

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N'-(methylamino)ethanimidamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N'-(methylamino)ethanimidamide (CID 143169593) is 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N'-(methylamino)ethanimidamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N'-(methylamino)ethanimidamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N'-(methylamino)ethanimidamide is CN/N=C(\N)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N'-(methylamino)ethanimidamide?
The InChIKey is XKBFUWLTUMVCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6N3O/c1-19-20-9(18)8(21)5-2-6(10(12,13)14)4-7(3-5)11(15,16)17/h2-4,8,19,21H,1H3,(H2,18,20).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N'-(methylamino)ethanimidamide?
2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N'-(methylamino)ethanimidamide has a molecular weight of 315.22 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N'-(methylamino)ethanimidamide is sourced from PubChem (CID 143169593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).