4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline

C12H14FN3 — CID 82512745

IUPAC4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline
SMILESCC(C)c1cn(-c2cc(N)ccc2F)cn1
InChIInChI=1S/C12H14FN3/c1-8(2)11-6-16(7-15-11)12-5-9(14)3-4-10(12)13/h3-8H,14H2,1-2H3
InChIKeySPPBQYTWANBKJM-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.72
Rot. Bonds2

About 4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline

4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline (PubChem CID 82512745) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline.

Molecular Properties

Compound Name4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline
PubChem CID82512745
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline
SMILESCC(C)c1cn(-c2cc(N)ccc2F)cn1
InChIInChI=1S/C12H14FN3/c1-8(2)11-6-16(7-15-11)12-5-9(14)3-4-10(12)13/h3-8H,14H2,1-2H3
InChIKeySPPBQYTWANBKJM-UHFFFAOYSA-N
XLogP2.72
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline?
The IUPAC name of 4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline (CID 82512745) is 4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline.
What is the SMILES notation for 4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline?
The canonical SMILES for 4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline is CC(C)c1cn(-c2cc(N)ccc2F)cn1.
What is the InChIKey of 4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline?
The InChIKey is SPPBQYTWANBKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3/c1-8(2)11-6-16(7-15-11)12-5-9(14)3-4-10(12)13/h3-8H,14H2,1-2H3.
What are the key properties of 4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline?
4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline has a molecular weight of 219.26 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline is sourced from PubChem (CID 82512745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).