[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide

C13H16F3N2O2- — CID 144685183

IUPAC[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide
SMILESCC(C)(C)OC(=O)N([NH-])Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N2O2/c1-12(2,3)20-11(19)18(17)8-9-4-6-10(7-5-9)13(14,15)16/h4-7,17H,8H2,1-3H3/q-1
InChIKeyKQCZRSJIMDXGBF-UHFFFAOYSA-N
MW289.28 g/mol
LogP4.41
Rot. Bonds2

About [(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide

[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide (PubChem CID 144685183) has the molecular formula C13H16F3N2O2- and a molecular weight of 289.28 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide
PubChem CID144685183
Molecular FormulaC13H16F3N2O2-
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide
SMILESCC(C)(C)OC(=O)N([NH-])Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N2O2/c1-12(2,3)20-11(19)18(17)8-9-4-6-10(7-5-9)13(14,15)16/h4-7,17H,8H2,1-3H3/q-1
InChIKeyKQCZRSJIMDXGBF-UHFFFAOYSA-N
XLogP4.41
TPSA53.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 166513816
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate
CID 67186842
tert-butyl N-methyl-N-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamate
CID 11718487
tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 44890957
[4-(trifluoromethyl)phenyl] N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 177453696
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
tert-butyl (4R)-4-amino-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoate
CID 155164381
(2S,3S)-2-amino-N,3-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 61259824
tert-butyl N-methyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamate
CID 171654852
methyl (E)-3-[4-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoate
CID 22632233

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide (CID 144685183) is [(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide is CC(C)(C)OC(=O)N([NH-])Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide?
The InChIKey is KQCZRSJIMDXGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N2O2/c1-12(2,3)20-11(19)18(17)8-9-4-6-10(7-5-9)13(14,15)16/h4-7,17H,8H2,1-3H3/q-1.
What are the key properties of [(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide?
[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide has a molecular weight of 289.28 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide is sourced from PubChem (CID 144685183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).