3-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline

C15H18F3N3 — CID 116534254

IUPAC3-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCC(CCCC(F)(F)F)Nc1cccc(-n2ccnc2)c1
InChIInChI=1S/C15H18F3N3/c1-12(4-3-7-15(16,17)18)20-13-5-2-6-14(10-13)21-9-8-19-11-21/h2,5-6,8-12,20H,3-4,7H2,1H3
InChIKeyCPVTYLJUTGYGFJ-UHFFFAOYSA-N
MW297.32 g/mol
LogP4.41
Rot. Bonds6

About 3-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline

3-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline (PubChem CID 116534254) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline.

Molecular Properties

Compound Name3-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline
PubChem CID116534254
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC Name3-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCC(CCCC(F)(F)F)Nc1cccc(-n2ccnc2)c1
InChIInChI=1S/C15H18F3N3/c1-12(4-3-7-15(16,17)18)20-13-5-2-6-14(10-13)21-9-8-19-11-21/h2,5-6,8-12,20H,3-4,7H2,1H3
InChIKeyCPVTYLJUTGYGFJ-UHFFFAOYSA-N
XLogP4.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline?
The IUPAC name of 3-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline (CID 116534254) is 3-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline.
What is the SMILES notation for 3-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline?
The canonical SMILES for 3-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline is CC(CCCC(F)(F)F)Nc1cccc(-n2ccnc2)c1.
What is the InChIKey of 3-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline?
The InChIKey is CPVTYLJUTGYGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-12(4-3-7-15(16,17)18)20-13-5-2-6-14(10-13)21-9-8-19-11-21/h2,5-6,8-12,20H,3-4,7H2,1H3.
What are the key properties of 3-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline?
3-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline has a molecular weight of 297.32 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-(6,6,6-trifluorohexan-2-yl)aniline is sourced from PubChem (CID 116534254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).