3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline

C13H17F3N2O3 — CID 82782905

IUPAC3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline
SMILESCCCNc1cc(OCCCC(F)(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17F3N2O3/c1-2-5-17-10-7-11(18(19)20)9-12(8-10)21-6-3-4-13(14,15)16/h7-9,17H,2-6H2,1H3
InChIKeyDUYGTWIGFRGMST-UHFFFAOYSA-N
MW306.28 g/mol
LogP4.14
Rot. Bonds8

About 3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline

3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline (PubChem CID 82782905) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline.

Molecular Properties

Compound Name3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline
PubChem CID82782905
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline
SMILESCCCNc1cc(OCCCC(F)(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17F3N2O3/c1-2-5-17-10-7-11(18(19)20)9-12(8-10)21-6-3-4-13(14,15)16/h7-9,17H,2-6H2,1H3
InChIKeyDUYGTWIGFRGMST-UHFFFAOYSA-N
XLogP4.14
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)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

3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline
CID 106668987
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline
CID 80871824
3-but-3-enoxy-5-nitro-N-propylaniline
CID 80860870
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084
3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
CID 106307220
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
CID 115306192
2-methyl-4-(3-nitro-5-propoxyanilino)butanoic acid
CID 80743193

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline?
The IUPAC name of 3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline (CID 82782905) is 3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline.
What is the SMILES notation for 3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline?
The canonical SMILES for 3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline is CCCNc1cc(OCCCC(F)(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline?
The InChIKey is DUYGTWIGFRGMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-2-5-17-10-7-11(18(19)20)9-12(8-10)21-6-3-4-13(14,15)16/h7-9,17H,2-6H2,1H3.
What are the key properties of 3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline?
3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline has a molecular weight of 306.28 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline is sourced from PubChem (CID 82782905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).