(4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate

C11H11F3N2O4 — CID 66584101

IUPAC(4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C11H11F3N2O4/c1-10(2,11(12,13)14)15-9(17)20-8-5-3-7(4-6-8)16(18)19/h3-6H,1-2H3,(H,15,17)
InChIKeyDTJRLMIUOLKLNU-UHFFFAOYSA-N
MW292.21 g/mol
LogP3.02
Rot. Bonds3

About (4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate

(4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate (PubChem CID 66584101) has the molecular formula C11H11F3N2O4 and a molecular weight of 292.21 g/mol. Its IUPAC name is (4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
PubChem CID66584101
Molecular FormulaC11H11F3N2O4
Molecular Weight292.21 g/mol
Exact Mass292.07
IUPAC Name(4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C11H11F3N2O4/c1-10(2,11(12,13)14)15-9(17)20-8-5-3-7(4-6-8)16(18)19/h3-6H,1-2H3,(H,15,17)
InChIKeyDTJRLMIUOLKLNU-UHFFFAOYSA-N
XLogP3.02
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) N-(2-methyl-1-phenylpropan-2-yl)carbamate
CID 59365414
(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
CID 11411276
(4-nitrophenyl) N-chlorosulfonylcarbamate
CID 13382505
(4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate
CID 59053946
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene
CID 10497821
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
(4-nitrophenyl) N-pyrimidin-5-ylcarbamate
CID 59536323
(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
CID 86123043
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?
The IUPAC name of (4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate (CID 66584101) is (4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for (4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?
The canonical SMILES for (4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate is CC(C)(NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of (4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?
The InChIKey is DTJRLMIUOLKLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O4/c1-10(2,11(12,13)14)15-9(17)20-8-5-3-7(4-6-8)16(18)19/h3-6H,1-2H3,(H,15,17).
What are the key properties of (4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?
(4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 292.21 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 66584101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).