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

C14H15ClF3N3O — CID 24947145

IUPAC3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline
SMILESCC(C)N(Cc1cnc[nH]1)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H15ClF3N3O/c1-9(2)21(7-10-6-19-8-20-10)11-3-4-13(12(15)5-11)22-14(16,17)18/h3-6,8-9H,7H2,1-2H3,(H,19,20)
InChIKeyLHNXKOOJEQWVFE-UHFFFAOYSA-N
MW333.74 g/mol
LogP4.38
Rot. Bonds5

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

3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline (PubChem CID 24947145) has the molecular formula C14H15ClF3N3O and a molecular weight of 333.74 g/mol. Its IUPAC name is 3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline
PubChem CID24947145
Molecular FormulaC14H15ClF3N3O
Molecular Weight333.74 g/mol
Exact Mass333.09
IUPAC Name3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline
SMILESCC(C)N(Cc1cnc[nH]1)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H15ClF3N3O/c1-9(2)21(7-10-6-19-8-20-10)11-3-4-13(12(15)5-11)22-14(16,17)18/h3-6,8-9H,7H2,1-2H3,(H,19,20)
InChIKeyLHNXKOOJEQWVFE-UHFFFAOYSA-N
XLogP4.38
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline (CID 24947145) is 3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline is CC(C)N(Cc1cnc[nH]1)c1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline?
The InChIKey is LHNXKOOJEQWVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O/c1-9(2)21(7-10-6-19-8-20-10)11-3-4-13(12(15)5-11)22-14(16,17)18/h3-6,8-9H,7H2,1-2H3,(H,19,20).
What are the key properties of 3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline?
3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline has a molecular weight of 333.74 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 24947145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).