5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline

C13H9F3N2O3 — CID 62507654

IUPAC5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
SMILESNc1cc([N+](=O)[O-])ccc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O3/c14-13(15,16)8-2-1-3-10(6-8)21-12-5-4-9(18(19)20)7-11(12)17/h1-7H,17H2
InChIKeyQAFFKHXPCWDZNL-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.99
Rot. Bonds3

About 5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline

5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline (PubChem CID 62507654) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline.

Molecular Properties

Compound Name5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
PubChem CID62507654
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Name5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
SMILESNc1cc([N+](=O)[O-])ccc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O3/c14-13(15,16)8-2-1-3-10(6-8)21-12-5-4-9(18(19)20)7-11(12)17/h1-7H,17H2
InChIKeyQAFFKHXPCWDZNL-UHFFFAOYSA-N
XLogP3.99
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(3-fluorophenoxy)-5-nitroaniline
CID 55079751
2-(3,4-difluorophenoxy)-5-nitroaniline
CID 62506985
1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene
CID 166074049
2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid
CID 59644634
2-(3,4-dimethylphenoxy)-5-nitroaniline
CID 62507482
1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene
CID 11474942
2-(3-bromo-4-fluorophenoxy)-5-nitroaniline
CID 83233807
2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan
CID 168527468
5-tert-butyl-2-(4-nitrophenoxy)aniline
CID 8002852
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline
CID 4795340
2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline
CID 107722583

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline?
The IUPAC name of 5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline (CID 62507654) is 5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline.
What is the SMILES notation for 5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline?
The canonical SMILES for 5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline is Nc1cc([N+](=O)[O-])ccc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline?
The InChIKey is QAFFKHXPCWDZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c14-13(15,16)8-2-1-3-10(6-8)21-12-5-4-9(18(19)20)7-11(12)17/h1-7H,17H2.
What are the key properties of 5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline?
5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline has a molecular weight of 298.22 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline is sourced from PubChem (CID 62507654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).