N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine

C19H17FN2O2S — CID 18334192

IUPACN-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
SMILESCC(NC(c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C19H17FN2O2S/c1-13(18-6-3-11-25-18)21-19(14-7-9-16(20)10-8-14)15-4-2-5-17(12-15)22(23)24/h2-13,19,21H,1H3
InChIKeyBWUOBJCRHLJWPH-UHFFFAOYSA-N
MW356.42 g/mol
LogP5.24
Rot. Bonds6

About N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine

N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 18334192) has the molecular formula C19H17FN2O2S and a molecular weight of 356.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
PubChem CID18334192
Molecular FormulaC19H17FN2O2S
Molecular Weight356.42 g/mol
Exact Mass356.10
IUPAC NameN-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
SMILESCC(NC(c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C19H17FN2O2S/c1-13(18-6-3-11-25-18)21-19(14-7-9-16(20)10-8-14)15-4-2-5-17(12-15)22(23)24/h2-13,19,21H,1H3
InChIKeyBWUOBJCRHLJWPH-UHFFFAOYSA-N
XLogP5.24
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.24
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 N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine (CID 18334192) is N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine is CC(NC(c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is BWUOBJCRHLJWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2S/c1-13(18-6-3-11-25-18)21-19(14-7-9-16(20)10-8-14)15-4-2-5-17(12-15)22(23)24/h2-13,19,21H,1H3.
What are the key properties of N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine?
N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine has a molecular weight of 356.42 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 18334192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).