(4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate

C14H10F3N3O4 — CID 121257466

IUPAC(4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate
SMILESNc1cc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1C(F)(F)F
InChIInChI=1S/C14H10F3N3O4/c15-14(16,17)11-6-1-8(7-12(11)18)19-13(21)24-10-4-2-9(3-5-10)20(22)23/h1-7H,18H2,(H,19,21)
InChIKeyDKFROGJUPXUMBB-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.81
Rot. Bonds3

About (4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate

(4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 121257466) has the molecular formula C14H10F3N3O4 and a molecular weight of 341.25 g/mol. Its IUPAC name is (4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate
PubChem CID121257466
Molecular FormulaC14H10F3N3O4
Molecular Weight341.25 g/mol
Exact Mass341.06
IUPAC Name(4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate
SMILESNc1cc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1C(F)(F)F
InChIInChI=1S/C14H10F3N3O4/c15-14(16,17)11-6-1-8(7-12(11)18)19-13(21)24-10-4-2-9(3-5-10)20(22)23/h1-7H,18H2,(H,19,21)
InChIKeyDKFROGJUPXUMBB-UHFFFAOYSA-N
XLogP3.81
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[4-(trifluoromethyl)anilino]carbamate
CID 59053946
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
CID 11411276
(4-nitrophenyl) N-(1H-indol-5-yl)carbamate
CID 57343439
N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate
CID 69143330
methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate
CID 58572101
(4-nitrophenyl) N-pyrimidin-5-ylcarbamate
CID 59536323
methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
CID 19081261
(4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate
CID 59671611
[4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid
CID 174223547
(4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
CID 66584101
(4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate
CID 142150976

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate (CID 121257466) is (4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate is Nc1cc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1C(F)(F)F.
What is the InChIKey of (4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is DKFROGJUPXUMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O4/c15-14(16,17)11-6-1-8(7-12(11)18)19-13(21)24-10-4-2-9(3-5-10)20(22)23/h1-7H,18H2,(H,19,21).
What are the key properties of (4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate?
(4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 341.25 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 121257466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).