methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine

C15H14F6N2O3 — CID 158456417

IUPACmethane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
SMILESC.O=[N+]([O-])c1cccc(C(F)(F)F)c1.ONc1cccc(C(F)(F)F)c1
InChIInChI=1S/C7H4F3NO2.C7H6F3NO.CH4/c8-7(9,10)5-2-1-3-6(4-5)11(12)13;8-7(9,10)5-2-1-3-6(4-5)11-12;/h1-4H;1-4,11-12H;1H4
InChIKeyHEPUQPVLKZXPNR-UHFFFAOYSA-N
MW384.28 g/mol
LogP5.76
Rot. Bonds2

About methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine

methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine (PubChem CID 158456417) has the molecular formula C15H14F6N2O3 and a molecular weight of 384.28 g/mol. Its IUPAC name is methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine.

Molecular Properties

Compound Namemethane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
PubChem CID158456417
Molecular FormulaC15H14F6N2O3
Molecular Weight384.28 g/mol
Exact Mass384.09
IUPAC Namemethane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
SMILESC.O=[N+]([O-])c1cccc(C(F)(F)F)c1.ONc1cccc(C(F)(F)F)c1
InChIInChI=1S/C7H4F3NO2.C7H6F3NO.CH4/c8-7(9,10)5-2-1-3-6(4-5)11(12)13;8-7(9,10)5-2-1-3-6(4-5)11-12;/h1-4H;1-4,11-12H;1H4
InChIKeyHEPUQPVLKZXPNR-UHFFFAOYSA-N
XLogP5.76
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.28
LogP ≤ 55.76
H-Bond Donors ≤ 52
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

1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511686
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 142848101
2-chloro-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 774440
(3-nitrophenyl) N-[3-(trifluoromethyl)phenyl]sulfamate
CID 53297684
N'-(3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108513404
3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 46566982
4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 3942380
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412

Frequently Asked Questions

What is the IUPAC name of methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine?
The IUPAC name of methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine (CID 158456417) is methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine.
What is the SMILES notation for methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine?
The canonical SMILES for methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine is C.O=[N+]([O-])c1cccc(C(F)(F)F)c1.ONc1cccc(C(F)(F)F)c1.
What is the InChIKey of methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine?
The InChIKey is HEPUQPVLKZXPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2.C7H6F3NO.CH4/c8-7(9,10)5-2-1-3-6(4-5)11(12)13;8-7(9,10)5-2-1-3-6(4-5)11-12;/h1-4H;1-4,11-12H;1H4.
What are the key properties of methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine?
methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine has a molecular weight of 384.28 g/mol, XLogP of 5.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine is sourced from PubChem (CID 158456417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).