3-fluoro-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline

C14H12FN3S — CID 112646317

IUPAC3-fluoro-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline
SMILESNc1cc(F)cc(Cn2ccnc2-c2cccs2)c1
InChIInChI=1S/C14H12FN3S/c15-11-6-10(7-12(16)8-11)9-18-4-3-17-14(18)13-2-1-5-19-13/h1-8H,9,16H2
InChIKeyADKSSOHDWKEHCQ-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.38
Rot. Bonds3

About 3-fluoro-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline

3-fluoro-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline (PubChem CID 112646317) has the molecular formula C14H12FN3S and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-fluoro-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline
PubChem CID112646317
Molecular FormulaC14H12FN3S
Molecular Weight273.34 g/mol
Exact Mass273.07
IUPAC Name3-fluoro-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline
SMILESNc1cc(F)cc(Cn2ccnc2-c2cccs2)c1
InChIInChI=1S/C14H12FN3S/c15-11-6-10(7-12(16)8-11)9-18-4-3-17-14(18)13-2-1-5-19-13/h1-8H,9,16H2
InChIKeyADKSSOHDWKEHCQ-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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Related Compounds

1-[(3,5-difluorophenyl)methyl]-2-thiophen-2-ylimidazole
CID 105409270
1-[(3-methylphenyl)methyl]-2-thiophen-2-ylimidazole
CID 113353800
3-fluoro-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline
CID 63330992
1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylimidazole
CID 116621535
3-bromo-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]pyridine
CID 104809193
N-methyl-4-[(2-thiophen-2-ylimidazol-1-yl)methyl]pyridin-2-amine
CID 55075721
1-[(2,6-dimethylphenyl)methyl]-2-thiophen-2-ylimidazole
CID 115917901
1-[(2-chloro-6-fluorophenyl)methyl]-2-thiophen-2-ylimidazole
CID 115917911
1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole
CID 113249598
1,3-diethyl-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]pyrazole
CID 116621627
1-(6-chlorohexyl)-2-thiophen-2-ylimidazole
CID 55053624
1-[(2-chloro-4-methylphenyl)methyl]-2-thiophen-2-ylimidazole
CID 106869997

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline?
The IUPAC name of 3-fluoro-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline (CID 112646317) is 3-fluoro-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline is Nc1cc(F)cc(Cn2ccnc2-c2cccs2)c1.
What is the InChIKey of 3-fluoro-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline?
The InChIKey is ADKSSOHDWKEHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3S/c15-11-6-10(7-12(16)8-11)9-18-4-3-17-14(18)13-2-1-5-19-13/h1-8H,9,16H2.
What are the key properties of 3-fluoro-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline?
3-fluoro-5-[(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-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]aniline is sourced from PubChem (CID 112646317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).