N'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide

C12H15F3N2O2 — CID 114483312

IUPACN'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1COC(C)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-7-5-9(11(16)17-18)3-4-10(7)6-19-8(2)12(13,14)15/h3-5,8,18H,6H2,1-2H3,(H2,16,17)
InChIKeyYKGBFAPOPFRRQE-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.56
Rot. Bonds4

About N'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide

N'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide (PubChem CID 114483312) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide
PubChem CID114483312
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC NameN'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1COC(C)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-7-5-9(11(16)17-18)3-4-10(7)6-19-8(2)12(13,14)15/h3-5,8,18H,6H2,1-2H3,(H2,16,17)
InChIKeyYKGBFAPOPFRRQE-UHFFFAOYSA-N
XLogP2.56
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.56
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-3-methyl-4-(4-methylpentan-2-yloxymethyl)benzenecarboximidamide
CID 114483234
N'-hydroxy-3-methyl-4-(4-methylpentoxymethyl)benzenecarboximidamide
CID 114483258
N'-hydroxy-3-methyl-4-(propoxymethyl)benzenecarboximidamide
CID 114483267
4-[(3,5-dimethylphenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483204
4-[(2-fluorophenyl)methoxymethyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483296
3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 102666621
4-[(4-chlorophenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483201
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate
CID 174501519
4-[(4-ethylphenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483245
N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide
CID 114484122
N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide
CID 114482743
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482555

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide (CID 114483312) is N'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1COC(C)C(F)(F)F.
What is the InChIKey of N'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide?
The InChIKey is YKGBFAPOPFRRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-7-5-9(11(16)17-18)3-4-10(7)6-19-8(2)12(13,14)15/h3-5,8,18H,6H2,1-2H3,(H2,16,17).
What are the key properties of N'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide?
N'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide has a molecular weight of 276.26 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide is sourced from PubChem (CID 114483312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).