4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine

C17H17ClF3N3O3 — CID 22052174

IUPAC4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine
SMILESCCC(COC)Nc1nccc(-c2ccc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C17H17ClF3N3O3/c1-3-11(9-27-2)23-16-15(24(25)26)13(6-7-22-16)12-5-4-10(8-14(12)18)17(19,20)21/h4-8,11H,3,9H2,1-2H3,(H,22,23)
InChIKeyZOORASPNBMNTFC-UHFFFAOYSA-N
MW403.79 g/mol
LogP5.17
Rot. Bonds7

About 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine

4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine (PubChem CID 22052174) has the molecular formula C17H17ClF3N3O3 and a molecular weight of 403.79 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine
PubChem CID22052174
Molecular FormulaC17H17ClF3N3O3
Molecular Weight403.79 g/mol
Exact Mass403.09
IUPAC Name4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine
SMILESCCC(COC)Nc1nccc(-c2ccc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C17H17ClF3N3O3/c1-3-11(9-27-2)23-16-15(24(25)26)13(6-7-22-16)12-5-4-10(8-14(12)18)17(19,20)21/h4-8,11H,3,9H2,1-2H3,(H,22,23)
InChIKeyZOORASPNBMNTFC-UHFFFAOYSA-N
XLogP5.17
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.79
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine?
The IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine (CID 22052174) is 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine is CCC(COC)Nc1nccc(-c2ccc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine?
The InChIKey is ZOORASPNBMNTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O3/c1-3-11(9-27-2)23-16-15(24(25)26)13(6-7-22-16)12-5-4-10(8-14(12)18)17(19,20)21/h4-8,11H,3,9H2,1-2H3,(H,22,23).
What are the key properties of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine?
4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine has a molecular weight of 403.79 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine is sourced from PubChem (CID 22052174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).