2,4-difluoro-N-[(3-methylthiophen-2-yl)methylideneamino]aniline

C12H10F2N2S — CID 4159773

IUPAC2,4-difluoro-N-[(3-methylthiophen-2-yl)methylideneamino]aniline
SMILESCc1ccsc1C=NNc1ccc(F)cc1F
InChIInChI=1S/C12H10F2N2S/c1-8-4-5-17-12(8)7-15-16-11-3-2-9(13)6-10(11)14/h2-7,16H,1H3
InChIKeyROGKAMRACWLKAA-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.78
Rot. Bonds3

About 2,4-difluoro-N-[(3-methylthiophen-2-yl)methylideneamino]aniline

2,4-difluoro-N-[(3-methylthiophen-2-yl)methylideneamino]aniline (PubChem CID 4159773) has the molecular formula C12H10F2N2S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2,4-difluoro-N-[(3-methylthiophen-2-yl)methylideneamino]aniline.

Molecular Properties

Compound Name2,4-difluoro-N-[(3-methylthiophen-2-yl)methylideneamino]aniline
PubChem CID4159773
Molecular FormulaC12H10F2N2S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name2,4-difluoro-N-[(3-methylthiophen-2-yl)methylideneamino]aniline
SMILESCc1ccsc1C=NNc1ccc(F)cc1F
InChIInChI=1S/C12H10F2N2S/c1-8-4-5-17-12(8)7-15-16-11-3-2-9(13)6-10(11)14/h2-7,16H,1H3
InChIKeyROGKAMRACWLKAA-UHFFFAOYSA-N
XLogP3.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_B(4)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2,4-difluoro-N-[(3-methylthiophen-2-yl)methylideneamino]aniline?
The IUPAC name of 2,4-difluoro-N-[(3-methylthiophen-2-yl)methylideneamino]aniline (CID 4159773) is 2,4-difluoro-N-[(3-methylthiophen-2-yl)methylideneamino]aniline.
What is the SMILES notation for 2,4-difluoro-N-[(3-methylthiophen-2-yl)methylideneamino]aniline?
The canonical SMILES for 2,4-difluoro-N-[(3-methylthiophen-2-yl)methylideneamino]aniline is Cc1ccsc1C=NNc1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[(3-methylthiophen-2-yl)methylideneamino]aniline?
The InChIKey is ROGKAMRACWLKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2S/c1-8-4-5-17-12(8)7-15-16-11-3-2-9(13)6-10(11)14/h2-7,16H,1H3.
What are the key properties of 2,4-difluoro-N-[(3-methylthiophen-2-yl)methylideneamino]aniline?
2,4-difluoro-N-[(3-methylthiophen-2-yl)methylideneamino]aniline has a molecular weight of 252.29 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[(3-methylthiophen-2-yl)methylideneamino]aniline is sourced from PubChem (CID 4159773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).