4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethyl)aniline

C14H15ClF3N3 — CID 24947143

IUPAC4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethyl)aniline
SMILESCC(C)N(Cc1cnc[nH]1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H15ClF3N3/c1-9(2)21(7-10-6-19-8-20-10)11-3-4-13(15)12(5-11)14(16,17)18/h3-6,8-9H,7H2,1-2H3,(H,19,20)
InChIKeyWCLPWPWDRHOQEQ-UHFFFAOYSA-N
MW317.74 g/mol
LogP4.50
Rot. Bonds4

About 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethyl)aniline

4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethyl)aniline (PubChem CID 24947143) has the molecular formula C14H15ClF3N3 and a molecular weight of 317.74 g/mol. Its IUPAC name is 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethyl)aniline
PubChem CID24947143
Molecular FormulaC14H15ClF3N3
Molecular Weight317.74 g/mol
Exact Mass317.09
IUPAC Name4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethyl)aniline
SMILESCC(C)N(Cc1cnc[nH]1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H15ClF3N3/c1-9(2)21(7-10-6-19-8-20-10)11-3-4-13(15)12(5-11)14(16,17)18/h3-6,8-9H,7H2,1-2H3,(H,19,20)
InChIKeyWCLPWPWDRHOQEQ-UHFFFAOYSA-N
XLogP4.50
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethyl)aniline (CID 24947143) is 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethyl)aniline is CC(C)N(Cc1cnc[nH]1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethyl)aniline?
The InChIKey is WCLPWPWDRHOQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3/c1-9(2)21(7-10-6-19-8-20-10)11-3-4-13(15)12(5-11)14(16,17)18/h3-6,8-9H,7H2,1-2H3,(H,19,20).
What are the key properties of 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethyl)aniline?
4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethyl)aniline has a molecular weight of 317.74 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 24947143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).