1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine

C19H16ClFN2O2S — CID 71682481

IUPAC1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2ccccc2F)s1
InChIInChI=1S/C19H16ClFN2O2S/c20-16-7-5-14(6-8-16)11-22(12-15-3-1-2-4-18(15)21)13-17-9-10-19(26-17)23(24)25/h1-10H,11-13H2
InChIKeySBLDDVHMLHTLIF-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.65
Rot. Bonds7

About 1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine

1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine (PubChem CID 71682481) has the molecular formula C19H16ClFN2O2S and a molecular weight of 390.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine
PubChem CID71682481
Molecular FormulaC19H16ClFN2O2S
Molecular Weight390.87 g/mol
Exact Mass390.06
IUPAC Name1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2ccccc2F)s1
InChIInChI=1S/C19H16ClFN2O2S/c20-16-7-5-14(6-8-16)11-22(12-15-3-1-2-4-18(15)21)13-17-9-10-19(26-17)23(24)25/h1-10H,11-13H2
InChIKeySBLDDVHMLHTLIF-UHFFFAOYSA-N
XLogP5.65
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.65
H-Bond Donors ≤ 50
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 1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine (CID 71682481) is 1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine is O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2ccccc2F)s1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The InChIKey is SBLDDVHMLHTLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O2S/c20-16-7-5-14(6-8-16)11-22(12-15-3-1-2-4-18(15)21)13-17-9-10-19(26-17)23(24)25/h1-10H,11-13H2.
What are the key properties of 1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine has a molecular weight of 390.87 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 71682481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).