N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline

C20H10F7N3O4 — CID 142770944

IUPACN-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N(c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H10F7N3O4/c21-13-3-5-14(6-4-13)28(15-7-1-11(19(22,23)24)9-17(15)29(31)32)16-8-2-12(20(25,26)27)10-18(16)30(33)34/h1-10H
InChIKeyNJUFHAWGGVDMFE-UHFFFAOYSA-N
MW489.30 g/mol
LogP7.15
Rot. Bonds5

About N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline

N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline (PubChem CID 142770944) has the molecular formula C20H10F7N3O4 and a molecular weight of 489.30 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline
PubChem CID142770944
Molecular FormulaC20H10F7N3O4
Molecular Weight489.30 g/mol
Exact Mass489.06
IUPAC NameN-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N(c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H10F7N3O4/c21-13-3-5-14(6-4-13)28(15-7-1-11(19(22,23)24)9-17(15)29(31)32)16-8-2-12(20(25,26)27)10-18(16)30(33)34/h1-10H
InChIKeyNJUFHAWGGVDMFE-UHFFFAOYSA-N
XLogP7.15
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.30
LogP ≤ 57.15
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

N-cyclohexyl-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 2921239
4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline
CID 101413649
2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 62818914
(3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90752195
1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 9311790
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline
CID 63462693
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline (CID 142770944) is N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N(c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline?
The InChIKey is NJUFHAWGGVDMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F7N3O4/c21-13-3-5-14(6-4-13)28(15-7-1-11(19(22,23)24)9-17(15)29(31)32)16-8-2-12(20(25,26)27)10-18(16)30(33)34/h1-10H.
What are the key properties of N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline?
N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline has a molecular weight of 489.30 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 142770944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).