N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,5-difluorophenyl)ethanamine

C21H17ClF2N2O2 — CID 18334265

IUPACN-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,5-difluorophenyl)ethanamine
SMILESCC(NC(c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1)c1cc(F)cc(F)c1
InChIInChI=1S/C21H17ClF2N2O2/c1-13(16-9-18(23)12-19(24)10-16)25-21(14-5-7-17(22)8-6-14)15-3-2-4-20(11-15)26(27)28/h2-13,21,25H,1H3
InChIKeySSNRDNYKUUDXSJ-UHFFFAOYSA-N
MW402.83 g/mol
LogP5.97
Rot. Bonds6

About N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,5-difluorophenyl)ethanamine

N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,5-difluorophenyl)ethanamine (PubChem CID 18334265) has the molecular formula C21H17ClF2N2O2 and a molecular weight of 402.83 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,5-difluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,5-difluorophenyl)ethanamine
PubChem CID18334265
Molecular FormulaC21H17ClF2N2O2
Molecular Weight402.83 g/mol
Exact Mass402.09
IUPAC NameN-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,5-difluorophenyl)ethanamine
SMILESCC(NC(c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1)c1cc(F)cc(F)c1
InChIInChI=1S/C21H17ClF2N2O2/c1-13(16-9-18(23)12-19(24)10-16)25-21(14-5-7-17(22)8-6-14)15-3-2-4-20(11-15)26(27)28/h2-13,21,25H,1H3
InChIKeySSNRDNYKUUDXSJ-UHFFFAOYSA-N
XLogP5.97
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.83
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,5-difluorophenyl)ethanamine?
The IUPAC name of N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,5-difluorophenyl)ethanamine (CID 18334265) is N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,5-difluorophenyl)ethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,5-difluorophenyl)ethanamine?
The canonical SMILES for N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,5-difluorophenyl)ethanamine is CC(NC(c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1)c1cc(F)cc(F)c1.
What is the InChIKey of N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,5-difluorophenyl)ethanamine?
The InChIKey is SSNRDNYKUUDXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O2/c1-13(16-9-18(23)12-19(24)10-16)25-21(14-5-7-17(22)8-6-14)15-3-2-4-20(11-15)26(27)28/h2-13,21,25H,1H3.
What are the key properties of N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,5-difluorophenyl)ethanamine?
N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,5-difluorophenyl)ethanamine has a molecular weight of 402.83 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,5-difluorophenyl)ethanamine is sourced from PubChem (CID 18334265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).