1-(3,4-difluorophenyl)-N-[(3-nitrophenyl)-thiophen-2-ylmethyl]ethanamine

C19H16F2N2O2S — CID 18347069

IUPAC1-(3,4-difluorophenyl)-N-[(3-nitrophenyl)-thiophen-2-ylmethyl]ethanamine
SMILESCC(NC(c1cccc([N+](=O)[O-])c1)c1cccs1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H16F2N2O2S/c1-12(13-7-8-16(20)17(21)11-13)22-19(18-6-3-9-26-18)14-4-2-5-15(10-14)23(24)25/h2-12,19,22H,1H3
InChIKeyKOODCMXEKIKWPG-UHFFFAOYSA-N
MW374.41 g/mol
LogP5.37
Rot. Bonds6

About 1-(3,4-difluorophenyl)-N-[(3-nitrophenyl)-thiophen-2-ylmethyl]ethanamine

1-(3,4-difluorophenyl)-N-[(3-nitrophenyl)-thiophen-2-ylmethyl]ethanamine (PubChem CID 18347069) has the molecular formula C19H16F2N2O2S and a molecular weight of 374.41 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[(3-nitrophenyl)-thiophen-2-ylmethyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-[(3-nitrophenyl)-thiophen-2-ylmethyl]ethanamine
PubChem CID18347069
Molecular FormulaC19H16F2N2O2S
Molecular Weight374.41 g/mol
Exact Mass374.09
IUPAC Name1-(3,4-difluorophenyl)-N-[(3-nitrophenyl)-thiophen-2-ylmethyl]ethanamine
SMILESCC(NC(c1cccc([N+](=O)[O-])c1)c1cccs1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H16F2N2O2S/c1-12(13-7-8-16(20)17(21)11-13)22-19(18-6-3-9-26-18)14-4-2-5-15(10-14)23(24)25/h2-12,19,22H,1H3
InChIKeyKOODCMXEKIKWPG-UHFFFAOYSA-N
XLogP5.37
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.37
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 1-(3,4-difluorophenyl)-N-[(3-nitrophenyl)-thiophen-2-ylmethyl]ethanamine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-[(3-nitrophenyl)-thiophen-2-ylmethyl]ethanamine (CID 18347069) is 1-(3,4-difluorophenyl)-N-[(3-nitrophenyl)-thiophen-2-ylmethyl]ethanamine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[(3-nitrophenyl)-thiophen-2-ylmethyl]ethanamine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-[(3-nitrophenyl)-thiophen-2-ylmethyl]ethanamine is CC(NC(c1cccc([N+](=O)[O-])c1)c1cccs1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-[(3-nitrophenyl)-thiophen-2-ylmethyl]ethanamine?
The InChIKey is KOODCMXEKIKWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2S/c1-12(13-7-8-16(20)17(21)11-13)22-19(18-6-3-9-26-18)14-4-2-5-15(10-14)23(24)25/h2-12,19,22H,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-[(3-nitrophenyl)-thiophen-2-ylmethyl]ethanamine?
1-(3,4-difluorophenyl)-N-[(3-nitrophenyl)-thiophen-2-ylmethyl]ethanamine has a molecular weight of 374.41 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-[(3-nitrophenyl)-thiophen-2-ylmethyl]ethanamine is sourced from PubChem (CID 18347069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).