potassium;1-fluoro-2-nitrobenzene;1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-propan-2-ylaniline;fluoride

C31H34F2KN3O4 — CID 160611815

IUPACpotassium;1-fluoro-2-nitrobenzene;1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-propan-2-ylaniline;fluoride
SMILESCC(C)c1ccccc1Cc1ccccc1[N+](=O)[O-].CC(C)c1ccccc1N.O=[N+]([O-])c1ccccc1F.[F-].[K+]
InChIInChI=1S/C16H17NO2.C9H13N.C6H4FNO2.FH.K/c1-12(2)15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17(18)19;1-7(2)8-5-3-4-6-9(8)10;7-5-3-1-2-4-6(5)8(9)10;;/h3-10,12H,11H2,1-2H3;3-7H,10H2,1-2H3;1-4H;1H;/q;;;;+1/p-1
InChIKeyRFOXEQRWUBVLEH-UHFFFAOYSA-M
MW589.72 g/mol
LogP2.44
Rot. Bonds6

About potassium;1-fluoro-2-nitrobenzene;1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-propan-2-ylaniline;fluoride

potassium;1-fluoro-2-nitrobenzene;1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-propan-2-ylaniline;fluoride (PubChem CID 160611815) has the molecular formula C31H34F2KN3O4 and a molecular weight of 589.72 g/mol. Its IUPAC name is potassium;1-fluoro-2-nitrobenzene;1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-propan-2-ylaniline;fluoride.

Molecular Properties

Compound Namepotassium;1-fluoro-2-nitrobenzene;1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-propan-2-ylaniline;fluoride
PubChem CID160611815
Molecular FormulaC31H34F2KN3O4
Molecular Weight589.72 g/mol
Exact Mass589.22
IUPAC Namepotassium;1-fluoro-2-nitrobenzene;1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-propan-2-ylaniline;fluoride
SMILESCC(C)c1ccccc1Cc1ccccc1[N+](=O)[O-].CC(C)c1ccccc1N.O=[N+]([O-])c1ccccc1F.[F-].[K+]
InChIInChI=1S/C16H17NO2.C9H13N.C6H4FNO2.FH.K/c1-12(2)15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17(18)19;1-7(2)8-5-3-4-6-9(8)10;7-5-3-1-2-4-6(5)8(9)10;;/h3-10,12H,11H2,1-2H3;3-7H,10H2,1-2H3;1-4H;1H;/q;;;;+1/p-1
InChIKeyRFOXEQRWUBVLEH-UHFFFAOYSA-M
XLogP2.44
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.72
LogP ≤ 52.44
H-Bond Donors ≤ 51
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

1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline
CID 158941900
1-(2-fluorophenyl)-3-(2-nitrophenyl)propan-2-amine
CID 65017800
2-fluoro-1-nitro-3-propan-2-ylbenzene
CID 59860466
N-[(2-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 28582574
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
1-[1-chloro-2-(2-nitrophenyl)ethyl]-2,3-difluorobenzene
CID 63017760
4-fluoro-2-methoxy-1-[(2-nitrophenyl)methyl]benzene
CID 122463913
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
but-1-ene;1-fluoro-2-nitrobenzene
CID 143489277
1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene
CID 159565543
1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol
CID 63062121

Frequently Asked Questions

What is the IUPAC name of potassium;1-fluoro-2-nitrobenzene;1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-propan-2-ylaniline;fluoride?
The IUPAC name of potassium;1-fluoro-2-nitrobenzene;1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-propan-2-ylaniline;fluoride (CID 160611815) is potassium;1-fluoro-2-nitrobenzene;1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-propan-2-ylaniline;fluoride.
What is the SMILES notation for potassium;1-fluoro-2-nitrobenzene;1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-propan-2-ylaniline;fluoride?
The canonical SMILES for potassium;1-fluoro-2-nitrobenzene;1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-propan-2-ylaniline;fluoride is CC(C)c1ccccc1Cc1ccccc1[N+](=O)[O-].CC(C)c1ccccc1N.O=[N+]([O-])c1ccccc1F.[F-].[K+].
What is the InChIKey of potassium;1-fluoro-2-nitrobenzene;1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-propan-2-ylaniline;fluoride?
The InChIKey is RFOXEQRWUBVLEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17NO2.C9H13N.C6H4FNO2.FH.K/c1-12(2)15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17(18)19;1-7(2)8-5-3-4-6-9(8)10;7-5-3-1-2-4-6(5)8(9)10;;/h3-10,12H,11H2,1-2H3;3-7H,10H2,1-2H3;1-4H;1H;/q;;;;+1/p-1.
What are the key properties of potassium;1-fluoro-2-nitrobenzene;1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-propan-2-ylaniline;fluoride?
potassium;1-fluoro-2-nitrobenzene;1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-propan-2-ylaniline;fluoride has a molecular weight of 589.72 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;1-fluoro-2-nitrobenzene;1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-propan-2-ylaniline;fluoride is sourced from PubChem (CID 160611815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).