(1R)-N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine

C21H18ClFN2O2 — CID 70190114

IUPAC(1R)-N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESC[C@@H](NC(c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1)c1cccc(F)c1
InChIInChI=1S/C21H18ClFN2O2/c1-14(16-4-2-6-19(23)12-16)24-21(15-8-10-18(22)11-9-15)17-5-3-7-20(13-17)25(26)27/h2-14,21,24H,1H3/t14-,21?/m1/s1
InChIKeyZLBXBIUWMKEGTN-CKAQCJTGSA-N
MW384.84 g/mol
LogP5.83
Rot. Bonds6

About (1R)-N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine

(1R)-N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine (PubChem CID 70190114) has the molecular formula C21H18ClFN2O2 and a molecular weight of 384.84 g/mol. Its IUPAC name is (1R)-N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
PubChem CID70190114
Molecular FormulaC21H18ClFN2O2
Molecular Weight384.84 g/mol
Exact Mass384.10
IUPAC Name(1R)-N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESC[C@@H](NC(c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1)c1cccc(F)c1
InChIInChI=1S/C21H18ClFN2O2/c1-14(16-4-2-6-19(23)12-16)24-21(15-8-10-18(22)11-9-15)17-5-3-7-20(13-17)25(26)27/h2-14,21,24H,1H3/t14-,21?/m1/s1
InChIKeyZLBXBIUWMKEGTN-CKAQCJTGSA-N
XLogP5.83
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.84
LogP ≤ 55.83
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 (1R)-N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The IUPAC name of (1R)-N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine (CID 70190114) is (1R)-N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for (1R)-N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for (1R)-N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine is C[C@@H](NC(c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1)c1cccc(F)c1.
What is the InChIKey of (1R)-N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The InChIKey is ZLBXBIUWMKEGTN-CKAQCJTGSA-N. The full InChI is InChI=1S/C21H18ClFN2O2/c1-14(16-4-2-6-19(23)12-16)24-21(15-8-10-18(22)11-9-15)17-5-3-7-20(13-17)25(26)27/h2-14,21,24H,1H3/t14-,21?/m1/s1.
What are the key properties of (1R)-N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine?
(1R)-N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine has a molecular weight of 384.84 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 70190114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).