(4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate

C14H10F3N3O4 — CID 59053946

IUPAC(4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate
SMILESO=C(NNc1ccc(C(F)(F)F)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10F3N3O4/c15-14(16,17)9-1-3-10(4-2-9)18-19-13(21)24-12-7-5-11(6-8-12)20(22)23/h1-8,18H,(H,19,21)
InChIKeyGQBBPUJYLPREIU-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.73
Rot. Bonds4

About (4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate

(4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate (PubChem CID 59053946) has the molecular formula C14H10F3N3O4 and a molecular weight of 341.25 g/mol. Its IUPAC name is (4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate
PubChem CID59053946
Molecular FormulaC14H10F3N3O4
Molecular Weight341.25 g/mol
Exact Mass341.06
IUPAC Name(4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate
SMILESO=C(NNc1ccc(C(F)(F)F)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10F3N3O4/c15-14(16,17)9-1-3-10(4-2-9)18-19-13(21)24-12-7-5-11(6-8-12)20(22)23/h1-8,18H,(H,19,21)
InChIKeyGQBBPUJYLPREIU-UHFFFAOYSA-N
XLogP3.73
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dichloroanilino)carbamate
CID 59053947
(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
CID 11411276
(4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate
CID 121257466
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
(4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
CID 66584101
(4-nitrophenyl) N-chlorosulfonylcarbamate
CID 13382505
1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea
CID 22948562
(4-nitrophenyl) N-pyrimidin-5-ylcarbamate
CID 59536323
N'-(4-nitrophenyl)pyridine-4-carbohydrazide
CID 21205889
N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
CID 22353776
benzyl N-(4-nitroanilino)carbamate
CID 101274161
(4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate
CID 91730958

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate?
The IUPAC name of (4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate (CID 59053946) is (4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate is O=C(NNc1ccc(C(F)(F)F)cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate?
The InChIKey is GQBBPUJYLPREIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O4/c15-14(16,17)9-1-3-10(4-2-9)18-19-13(21)24-12-7-5-11(6-8-12)20(22)23/h1-8,18H,(H,19,21).
What are the key properties of (4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate?
(4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate has a molecular weight of 341.25 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate is sourced from PubChem (CID 59053946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).