3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline

C13H13ClF3N3 — CID 116698924

IUPAC3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCCn1ccnc1CNc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3N3/c1-2-20-4-3-18-12(20)8-19-11-6-9(13(15,16)17)5-10(14)7-11/h3-7,19H,2,8H2,1H3
InChIKeyQTDBTULVHWLKCB-UHFFFAOYSA-N
MW303.72 g/mol
LogP4.19
Rot. Bonds4

About 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline

3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 116698924) has the molecular formula C13H13ClF3N3 and a molecular weight of 303.72 g/mol. Its IUPAC name is 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID116698924
Molecular FormulaC13H13ClF3N3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Name3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCCn1ccnc1CNc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3N3/c1-2-20-4-3-18-12(20)8-19-11-6-9(13(15,16)17)5-10(14)7-11/h3-7,19H,2,8H2,1H3
InChIKeyQTDBTULVHWLKCB-UHFFFAOYSA-N
XLogP4.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline (CID 116698924) is 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline is CCn1ccnc1CNc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is QTDBTULVHWLKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3/c1-2-20-4-3-18-12(20)8-19-11-6-9(13(15,16)17)5-10(14)7-11/h3-7,19H,2,8H2,1H3.
What are the key properties of 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline?
3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 303.72 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 116698924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).