[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylamino] formate

C11H11F3N2O3 — CID 118941389

IUPAC[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylamino] formate
SMILESO=CONCc1ccc(CNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2O3/c12-11(13,14)10(18)15-5-8-1-3-9(4-2-8)6-16-19-7-17/h1-4,7,16H,5-6H2,(H,15,18)
InChIKeyZZHKRELHGNEMTN-UHFFFAOYSA-N
MW276.21 g/mol
LogP1.04
Rot. Bonds6

About [[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylamino] formate

[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylamino] formate (PubChem CID 118941389) has the molecular formula C11H11F3N2O3 and a molecular weight of 276.21 g/mol. Its IUPAC name is [[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylamino] formate.

Molecular Properties

Compound Name[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylamino] formate
PubChem CID118941389
Molecular FormulaC11H11F3N2O3
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC Name[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylamino] formate
SMILESO=CONCc1ccc(CNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2O3/c12-11(13,14)10(18)15-5-8-1-3-9(4-2-8)6-16-19-7-17/h1-4,7,16H,5-6H2,(H,15,18)
InChIKeyZZHKRELHGNEMTN-UHFFFAOYSA-N
XLogP1.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[(4-propylphenyl)methyl]acetamide
CID 115190239
N-[[4-(dimethylamino)phenyl]methyl]-2,2,2-trifluoroacetamide
CID 62489903
2,2,2-trifluoro-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 62728038
tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate
CID 129218173
2,2,2-trifluoro-N-[[4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]methyl]acetamide
CID 75503881
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 108933949
N-[[4-(2-adamantyl)phenyl]methyl]-2,2,2-trifluoroacetamide
CID 142441722
N-phenyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
CID 46915048
2,2,2-trifluoro-N-[[3-hydroxy-4-(trifluoromethyl)phenyl]methyl]acetamide
CID 59461909
(E)-3-cyclopentyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 108933957
3-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
CID 108933613

Frequently Asked Questions

What is the IUPAC name of [[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylamino] formate?
The IUPAC name of [[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylamino] formate (CID 118941389) is [[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylamino] formate.
What is the SMILES notation for [[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylamino] formate?
The canonical SMILES for [[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylamino] formate is O=CONCc1ccc(CNC(=O)C(F)(F)F)cc1.
What is the InChIKey of [[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylamino] formate?
The InChIKey is ZZHKRELHGNEMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3/c12-11(13,14)10(18)15-5-8-1-3-9(4-2-8)6-16-19-7-17/h1-4,7,16H,5-6H2,(H,15,18).
What are the key properties of [[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylamino] formate?
[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylamino] formate has a molecular weight of 276.21 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylamino] formate is sourced from PubChem (CID 118941389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).