4-nitroaniline;4-(trifluoromethyl)aniline

C13H12F3N3O2 — CID 175448311

IUPAC4-nitroaniline;4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)cc1.Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H6F3N.C6H6N2O2/c8-7(9,10)5-1-3-6(11)4-2-5;7-5-1-3-6(4-2-5)8(9)10/h1-4H,11H2;1-4H,7H2
InChIKeyVZQNZJSDELAUHC-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.46
Rot. Bonds1

About 4-nitroaniline;4-(trifluoromethyl)aniline

4-nitroaniline;4-(trifluoromethyl)aniline (PubChem CID 175448311) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-nitroaniline;4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-nitroaniline;4-(trifluoromethyl)aniline
PubChem CID175448311
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name4-nitroaniline;4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)cc1.Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H6F3N.C6H6N2O2/c8-7(9,10)5-1-3-6(11)4-2-5;7-5-1-3-6(4-2-5)8(9)10/h1-4H,11H2;1-4H,7H2
InChIKeyVZQNZJSDELAUHC-UHFFFAOYSA-N
XLogP3.46
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline
CID 162034271
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
methanamine;4-nitroaniline
CID 22708932
sodium;hydride;4-nitroaniline
CID 174897540
1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene
CID 160674635
dihydroxy(oxo)phosphanium;4-nitroaniline
CID 174379615
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
molecular iodine;4-(trifluoromethyl)aniline
CID 158841642
arsoric acid;tris(4-nitroaniline)
CID 175201940
4-nitroaniline;perchloric acid
CID 86177986
azane;formic acid;4-nitroaniline
CID 175013455
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981

Frequently Asked Questions

What is the IUPAC name of 4-nitroaniline;4-(trifluoromethyl)aniline?
The IUPAC name of 4-nitroaniline;4-(trifluoromethyl)aniline (CID 175448311) is 4-nitroaniline;4-(trifluoromethyl)aniline.
What is the SMILES notation for 4-nitroaniline;4-(trifluoromethyl)aniline?
The canonical SMILES for 4-nitroaniline;4-(trifluoromethyl)aniline is Nc1ccc(C(F)(F)F)cc1.Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitroaniline;4-(trifluoromethyl)aniline?
The InChIKey is VZQNZJSDELAUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N.C6H6N2O2/c8-7(9,10)5-1-3-6(11)4-2-5;7-5-1-3-6(4-2-5)8(9)10/h1-4H,11H2;1-4H,7H2.
What are the key properties of 4-nitroaniline;4-(trifluoromethyl)aniline?
4-nitroaniline;4-(trifluoromethyl)aniline has a molecular weight of 299.25 g/mol, XLogP of 3.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitroaniline;4-(trifluoromethyl)aniline is sourced from PubChem (CID 175448311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).