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

C21H16ClF3N2O2 — CID 18334146

IUPACN-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine
SMILESCC(NC(c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H16ClF3N2O2/c1-12(15-10-18(23)20(25)19(24)11-15)26-21(13-5-7-16(22)8-6-13)14-3-2-4-17(9-14)27(28)29/h2-12,21,26H,1H3
InChIKeyLAHQSCRKQTWVFU-UHFFFAOYSA-N
MW420.82 g/mol
LogP6.11
Rot. Bonds6

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

N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine (PubChem CID 18334146) has the molecular formula C21H16ClF3N2O2 and a molecular weight of 420.82 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine
PubChem CID18334146
Molecular FormulaC21H16ClF3N2O2
Molecular Weight420.82 g/mol
Exact Mass420.09
IUPAC NameN-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine
SMILESCC(NC(c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H16ClF3N2O2/c1-12(15-10-18(23)20(25)19(24)11-15)26-21(13-5-7-16(22)8-6-13)14-3-2-4-17(9-14)27(28)29/h2-12,21,26H,1H3
InChIKeyLAHQSCRKQTWVFU-UHFFFAOYSA-N
XLogP6.11
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(3,4,5-trifluorophenyl)ethanamine?
The IUPAC name of N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine (CID 18334146) is N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine?
The canonical SMILES for N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine is CC(NC(c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine?
The InChIKey is LAHQSCRKQTWVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2/c1-12(15-10-18(23)20(25)19(24)11-15)26-21(13-5-7-16(22)8-6-13)14-3-2-4-17(9-14)27(28)29/h2-12,21,26H,1H3.
What are the key properties of N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine?
N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine has a molecular weight of 420.82 g/mol, XLogP of 6.11, 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-(3,4,5-trifluorophenyl)ethanamine is sourced from PubChem (CID 18334146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).