3-nitro-N-[4-(trifluoromethyl)phenyl]aniline

C13H9F3N2O2 — CID 142848101

IUPAC3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
SMILESO=[N+]([O-])c1cccc(Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H9F3N2O2/c14-13(15,16)9-4-6-10(7-5-9)17-11-2-1-3-12(8-11)18(19)20/h1-8,17H
InChIKeyUHBMFOUPNKACPI-UHFFFAOYSA-N
MW282.22 g/mol
LogP4.36
Rot. Bonds3

About 3-nitro-N-[4-(trifluoromethyl)phenyl]aniline

3-nitro-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 142848101) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is 3-nitro-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID142848101
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
SMILESO=[N+]([O-])c1cccc(Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H9F3N2O2/c14-13(15,16)9-4-6-10(7-5-9)17-11-2-1-3-12(8-11)18(19)20/h1-8,17H
InChIKeyUHBMFOUPNKACPI-UHFFFAOYSA-N
XLogP4.36
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-(3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108513404
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
CID 158456417
6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 3094160
[(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate
CID 2726408
[(Z)-(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate
CID 6054760
1-(3-nitrophenyl)-3-(trifluoromethyl)urea
CID 108865882
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline
CID 168986296
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 3-nitro-N-[4-(trifluoromethyl)phenyl]aniline (CID 142848101) is 3-nitro-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 3-nitro-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 3-nitro-N-[4-(trifluoromethyl)phenyl]aniline is O=[N+]([O-])c1cccc(Nc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-nitro-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is UHBMFOUPNKACPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c14-13(15,16)9-4-6-10(7-5-9)17-11-2-1-3-12(8-11)18(19)20/h1-8,17H.
What are the key properties of 3-nitro-N-[4-(trifluoromethyl)phenyl]aniline?
3-nitro-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 282.22 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 142848101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).