2-chloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-6-(trifluoromethyl)aniline

C14H15ClF3N3 — CID 66131876

IUPAC2-chloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-6-(trifluoromethyl)aniline
SMILESCC(C)n1cncc1CNc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C14H15ClF3N3/c1-9(2)21-8-19-6-10(21)7-20-13-11(14(16,17)18)4-3-5-12(13)15/h3-6,8-9,20H,7H2,1-2H3
InChIKeyGWYPYMBEMNHXAT-UHFFFAOYSA-N
MW317.74 g/mol
LogP4.75
Rot. Bonds4

About 2-chloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-6-(trifluoromethyl)aniline

2-chloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-6-(trifluoromethyl)aniline (PubChem CID 66131876) has the molecular formula C14H15ClF3N3 and a molecular weight of 317.74 g/mol. Its IUPAC name is 2-chloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-6-(trifluoromethyl)aniline
PubChem CID66131876
Molecular FormulaC14H15ClF3N3
Molecular Weight317.74 g/mol
Exact Mass317.09
IUPAC Name2-chloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-6-(trifluoromethyl)aniline
SMILESCC(C)n1cncc1CNc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C14H15ClF3N3/c1-9(2)21-8-19-6-10(21)7-20-13-11(14(16,17)18)4-3-5-12(13)15/h3-6,8-9,20H,7H2,1-2H3
InChIKeyGWYPYMBEMNHXAT-UHFFFAOYSA-N
XLogP4.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-6-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-6-(trifluoromethyl)aniline (CID 66131876) is 2-chloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-6-(trifluoromethyl)aniline is CC(C)n1cncc1CNc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 2-chloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-6-(trifluoromethyl)aniline?
The InChIKey is GWYPYMBEMNHXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3/c1-9(2)21-8-19-6-10(21)7-20-13-11(14(16,17)18)4-3-5-12(13)15/h3-6,8-9,20H,7H2,1-2H3.
What are the key properties of 2-chloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-6-(trifluoromethyl)aniline?
2-chloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-6-(trifluoromethyl)aniline has a molecular weight of 317.74 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-6-(trifluoromethyl)aniline is sourced from PubChem (CID 66131876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).