3,5-difluoro-N,N-bis(4-nitrophenyl)aniline

C18H11F2N3O4 — CID 177256048

IUPAC3,5-difluoro-N,N-bis(4-nitrophenyl)aniline
SMILESO=[N+]([O-])c1ccc(N(c2ccc([N+](=O)[O-])cc2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C18H11F2N3O4/c19-12-9-13(20)11-18(10-12)21(14-1-5-16(6-2-14)22(24)25)15-3-7-17(8-4-15)23(26)27/h1-11H
InChIKeyXLJYPACYUJIUMJ-UHFFFAOYSA-N
MW371.30 g/mol
LogP5.25
Rot. Bonds5

About 3,5-difluoro-N,N-bis(4-nitrophenyl)aniline

3,5-difluoro-N,N-bis(4-nitrophenyl)aniline (PubChem CID 177256048) has the molecular formula C18H11F2N3O4 and a molecular weight of 371.30 g/mol. Its IUPAC name is 3,5-difluoro-N,N-bis(4-nitrophenyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-N,N-bis(4-nitrophenyl)aniline
PubChem CID177256048
Molecular FormulaC18H11F2N3O4
Molecular Weight371.30 g/mol
Exact Mass371.07
IUPAC Name3,5-difluoro-N,N-bis(4-nitrophenyl)aniline
SMILESO=[N+]([O-])c1ccc(N(c2ccc([N+](=O)[O-])cc2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C18H11F2N3O4/c19-12-9-13(20)11-18(10-12)21(14-1-5-16(6-2-14)22(24)25)15-3-7-17(8-4-15)23(26)27/h1-11H
InChIKeyXLJYPACYUJIUMJ-UHFFFAOYSA-N
XLogP5.25
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.30
LogP ≤ 55.25
H-Bond Donors ≤ 50
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-[3-(4-nitrophenyl)phenyl]-N,N-bis[4-[3-(4-nitrophenyl)phenyl]phenyl]aniline
CID 59757686
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
N-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline
CID 80752839
2,5-dimethyl-1-N,1-N,4-N,4-N-tetrakis(4-nitrophenyl)benzene-1,4-diamine
CID 89352542
4-(4-nitrophenoxy)-N,N-diphenylaniline
CID 132556433
N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 139125077
N-ethyl-3-fluoro-N-(2-fluorophenyl)-5-nitroaniline
CID 80751737
N,N-dichloro-4-nitroaniline;molecular nitrogen
CID 174775109
N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 99695445
4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine
CID 176657563
1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene
CID 63017820
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N,N-bis(4-nitrophenyl)aniline?
The IUPAC name of 3,5-difluoro-N,N-bis(4-nitrophenyl)aniline (CID 177256048) is 3,5-difluoro-N,N-bis(4-nitrophenyl)aniline.
What is the SMILES notation for 3,5-difluoro-N,N-bis(4-nitrophenyl)aniline?
The canonical SMILES for 3,5-difluoro-N,N-bis(4-nitrophenyl)aniline is O=[N+]([O-])c1ccc(N(c2ccc([N+](=O)[O-])cc2)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 3,5-difluoro-N,N-bis(4-nitrophenyl)aniline?
The InChIKey is XLJYPACYUJIUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3O4/c19-12-9-13(20)11-18(10-12)21(14-1-5-16(6-2-14)22(24)25)15-3-7-17(8-4-15)23(26)27/h1-11H.
What are the key properties of 3,5-difluoro-N,N-bis(4-nitrophenyl)aniline?
3,5-difluoro-N,N-bis(4-nitrophenyl)aniline has a molecular weight of 371.30 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N,N-bis(4-nitrophenyl)aniline is sourced from PubChem (CID 177256048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).