3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline

C14H12FN3S — CID 63330992

IUPAC3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline
SMILESNc1cccc(F)c1Cn1ccnc1-c1cccs1
InChIInChI=1S/C14H12FN3S/c15-11-3-1-4-12(16)10(11)9-18-7-6-17-14(18)13-5-2-8-19-13/h1-8H,9,16H2
InChIKeyXKVIVRWZXVGMCB-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.38
Rot. Bonds3

About 3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline

3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline (PubChem CID 63330992) has the molecular formula C14H12FN3S and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline
PubChem CID63330992
Molecular FormulaC14H12FN3S
Molecular Weight273.34 g/mol
Exact Mass273.07
IUPAC Name3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline
SMILESNc1cccc(F)c1Cn1ccnc1-c1cccs1
InChIInChI=1S/C14H12FN3S/c15-11-3-1-4-12(16)10(11)9-18-7-6-17-14(18)13-5-2-8-19-13/h1-8H,9,16H2
InChIKeyXKVIVRWZXVGMCB-UHFFFAOYSA-N
XLogP3.38
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline?
The IUPAC name of 3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline (CID 63330992) is 3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline is Nc1cccc(F)c1Cn1ccnc1-c1cccs1.
What is the InChIKey of 3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline?
The InChIKey is XKVIVRWZXVGMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3S/c15-11-3-1-4-12(16)10(11)9-18-7-6-17-14(18)13-5-2-8-19-13/h1-8H,9,16H2.
What are the key properties of 3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline?
3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline has a molecular weight of 273.34 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline is sourced from PubChem (CID 63330992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).