5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline

C11H13F3N2O3 — CID 79040625

IUPAC5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
SMILESCOc1ccc([N+](=O)[O-])c(NCCCC(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O3/c1-19-8-3-4-10(16(17)18)9(7-8)15-6-2-5-11(12,13)14/h3-4,7,15H,2,5-6H2,1H3
InChIKeyYCOVWSQKJWIXCZ-UHFFFAOYSA-N
MW278.23 g/mol
LogP3.36
Rot. Bonds6

About 5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline

5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline (PubChem CID 79040625) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline.

Molecular Properties

Compound Name5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
PubChem CID79040625
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
SMILESCOc1ccc([N+](=O)[O-])c(NCCCC(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O3/c1-19-8-3-4-10(16(17)18)9(7-8)15-6-2-5-11(12,13)14/h3-4,7,15H,2,5-6H2,1H3
InChIKeyYCOVWSQKJWIXCZ-UHFFFAOYSA-N
XLogP3.36
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 53.36
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'}

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Related Compounds

5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188
5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
CID 104925560
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
N-(2-cyclopentylethyl)-5-methoxy-2-nitroaniline
CID 79034338
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025
N-[2-(5-methoxy-2-nitroanilino)ethyl]acetamide
CID 79769955
4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
CID 115515270
4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 115520545
5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid
CID 104683135
N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline
CID 103704686
1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594309

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline?
The IUPAC name of 5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline (CID 79040625) is 5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline.
What is the SMILES notation for 5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline?
The canonical SMILES for 5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline is COc1ccc([N+](=O)[O-])c(NCCCC(F)(F)F)c1.
What is the InChIKey of 5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline?
The InChIKey is YCOVWSQKJWIXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-19-8-3-4-10(16(17)18)9(7-8)15-6-2-5-11(12,13)14/h3-4,7,15H,2,5-6H2,1H3.
What are the key properties of 5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline?
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline has a molecular weight of 278.23 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline is sourced from PubChem (CID 79040625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).