2-(2-chloro-5-methoxy-4-nitrophenyl)-3-(4-fluorophenyl)propan-1-amine

C16H16ClFN2O3 — CID 141319321

IUPAC2-(2-chloro-5-methoxy-4-nitrophenyl)-3-(4-fluorophenyl)propan-1-amine
SMILESCOc1cc(C(CN)Cc2ccc(F)cc2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClFN2O3/c1-23-16-7-13(14(17)8-15(16)20(21)22)11(9-19)6-10-2-4-12(18)5-3-10/h2-5,7-8,11H,6,9,19H2,1H3
InChIKeyFOSUPOXAJZZDOC-UHFFFAOYSA-N
MW338.77 g/mol
LogP3.68
Rot. Bonds6

About 2-(2-chloro-5-methoxy-4-nitrophenyl)-3-(4-fluorophenyl)propan-1-amine

2-(2-chloro-5-methoxy-4-nitrophenyl)-3-(4-fluorophenyl)propan-1-amine (PubChem CID 141319321) has the molecular formula C16H16ClFN2O3 and a molecular weight of 338.77 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxy-4-nitrophenyl)-3-(4-fluorophenyl)propan-1-amine.

Molecular Properties

Compound Name2-(2-chloro-5-methoxy-4-nitrophenyl)-3-(4-fluorophenyl)propan-1-amine
PubChem CID141319321
Molecular FormulaC16H16ClFN2O3
Molecular Weight338.77 g/mol
Exact Mass338.08
IUPAC Name2-(2-chloro-5-methoxy-4-nitrophenyl)-3-(4-fluorophenyl)propan-1-amine
SMILESCOc1cc(C(CN)Cc2ccc(F)cc2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClFN2O3/c1-23-16-7-13(14(17)8-15(16)20(21)22)11(9-19)6-10-2-4-12(18)5-3-10/h2-5,7-8,11H,6,9,19H2,1H3
InChIKeyFOSUPOXAJZZDOC-UHFFFAOYSA-N
XLogP3.68
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 53.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxy-4-nitrophenyl)-3-(4-fluorophenyl)propan-1-amine?
The IUPAC name of 2-(2-chloro-5-methoxy-4-nitrophenyl)-3-(4-fluorophenyl)propan-1-amine (CID 141319321) is 2-(2-chloro-5-methoxy-4-nitrophenyl)-3-(4-fluorophenyl)propan-1-amine.
What is the SMILES notation for 2-(2-chloro-5-methoxy-4-nitrophenyl)-3-(4-fluorophenyl)propan-1-amine?
The canonical SMILES for 2-(2-chloro-5-methoxy-4-nitrophenyl)-3-(4-fluorophenyl)propan-1-amine is COc1cc(C(CN)Cc2ccc(F)cc2)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-chloro-5-methoxy-4-nitrophenyl)-3-(4-fluorophenyl)propan-1-amine?
The InChIKey is FOSUPOXAJZZDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O3/c1-23-16-7-13(14(17)8-15(16)20(21)22)11(9-19)6-10-2-4-12(18)5-3-10/h2-5,7-8,11H,6,9,19H2,1H3.
What are the key properties of 2-(2-chloro-5-methoxy-4-nitrophenyl)-3-(4-fluorophenyl)propan-1-amine?
2-(2-chloro-5-methoxy-4-nitrophenyl)-3-(4-fluorophenyl)propan-1-amine has a molecular weight of 338.77 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methoxy-4-nitrophenyl)-3-(4-fluorophenyl)propan-1-amine is sourced from PubChem (CID 141319321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).