3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline

C17H19FN2O3 — CID 176843321

IUPAC3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline
SMILESCOc1c(Nc2ccccc2[N+](=O)[O-])cc(F)cc1C(C)(C)C
InChIInChI=1S/C17H19FN2O3/c1-17(2,3)12-9-11(18)10-14(16(12)23-4)19-13-7-5-6-8-15(13)20(21)22/h5-10,19H,1-4H3
InChIKeyZBPYQXUDNFJKTG-UHFFFAOYSA-N
MW318.35 g/mol
LogP4.78
Rot. Bonds4

About 3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline

3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline (PubChem CID 176843321) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline.

Molecular Properties

Compound Name3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline
PubChem CID176843321
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline
SMILESCOc1c(Nc2ccccc2[N+](=O)[O-])cc(F)cc1C(C)(C)C
InChIInChI=1S/C17H19FN2O3/c1-17(2,3)12-9-11(18)10-14(16(12)23-4)19-13-7-5-6-8-15(13)20(21)22/h5-10,19H,1-4H3
InChIKeyZBPYQXUDNFJKTG-UHFFFAOYSA-N
XLogP4.78
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,5-ditert-butylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline
CID 176843404
3-fluoro-2-methyl-N-(2-nitrophenyl)aniline
CID 68895859
2,6-dibromo-4-tert-butyl-N-(2-nitrophenyl)aniline
CID 170690718
5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 58459238
5-fluoro-N-(4-methoxyphenyl)-2-nitroaniline
CID 18994149
4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline
CID 164786582
3,4-difluoro-N-(2-nitrophenyl)aniline
CID 59560768
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
3-fluoro-4-methyl-N-(2-nitrophenyl)aniline
CID 7779028
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
4-(2,6-dimethylphenyl)-2-methoxy-N-(2-nitrophenyl)aniline
CID 176843400
3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline
CID 100936248

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline?
The IUPAC name of 3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline (CID 176843321) is 3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline.
What is the SMILES notation for 3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline?
The canonical SMILES for 3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline is COc1c(Nc2ccccc2[N+](=O)[O-])cc(F)cc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline?
The InChIKey is ZBPYQXUDNFJKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-17(2,3)12-9-11(18)10-14(16(12)23-4)19-13-7-5-6-8-15(13)20(21)22/h5-10,19H,1-4H3.
What are the key properties of 3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline?
3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline has a molecular weight of 318.35 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-fluoro-2-methoxy-N-(2-nitrophenyl)aniline is sourced from PubChem (CID 176843321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).