N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide

C12H14F3N3O3 — CID 103211661

IUPACN-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCN(C(=O)COCC(F)(F)F)c1ccccc1/C(N)=N/O
InChIInChI=1S/C12H14F3N3O3/c1-18(10(19)6-21-7-12(13,14)15)9-5-3-2-4-8(9)11(16)17-20/h2-5,20H,6-7H2,1H3,(H2,16,17)
InChIKeyGOOMMGMWPJQUOG-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.32
Rot. Bonds5

About N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide

N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 103211661) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID103211661
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC NameN-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCN(C(=O)COCC(F)(F)F)c1ccccc1/C(N)=N/O
InChIInChI=1S/C12H14F3N3O3/c1-18(10(19)6-21-7-12(13,14)15)9-5-3-2-4-8(9)11(16)17-20/h2-5,20H,6-7H2,1H3,(H2,16,17)
InChIKeyGOOMMGMWPJQUOG-UHFFFAOYSA-N
XLogP1.32
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methylheptanamide
CID 114753751
2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid
CID 61170982
2-[methyl-(2-propoxyacetyl)amino]benzoic acid
CID 113287953
2-[acetyl(methyl)amino]-N-(2,2,2-trifluoroethoxy)benzamide
CID 81340040
ethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate
CID 114465982
2-[2-(dimethylamino)ethyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 55226951
2-[2-(dimethylamino)-2-methylpropoxy]-N'-hydroxybenzenecarboximidamide
CID 79679575
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 103211595
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 103211537
ethyl 2-(N'-hydroxycarbamimidoyl)benzoate
CID 86745772
N-(3-aminopropyl)-N-phenyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 103205322
methyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate
CID 114465981

Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide (CID 103211661) is N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide is CN(C(=O)COCC(F)(F)F)c1ccccc1/C(N)=N/O.
What is the InChIKey of N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is GOOMMGMWPJQUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-18(10(19)6-21-7-12(13,14)15)9-5-3-2-4-8(9)11(16)17-20/h2-5,20H,6-7H2,1H3,(H2,16,17).
What are the key properties of N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide?
N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 305.26 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 103211661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).