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

C14H15BrF3N3 — CID 59728104

IUPAC3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)aniline
SMILESCC(C)N(Cc1cnc[nH]1)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C14H15BrF3N3/c1-9(2)21(7-12-6-19-8-20-12)13-4-10(14(16,17)18)3-11(15)5-13/h3-6,8-9H,7H2,1-2H3,(H,19,20)
InChIKeyHAMUXWMNIMVVOD-UHFFFAOYSA-N
MW362.19 g/mol
LogP4.61
Rot. Bonds4

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

3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)aniline (PubChem CID 59728104) has the molecular formula C14H15BrF3N3 and a molecular weight of 362.19 g/mol. Its IUPAC name is 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)aniline
PubChem CID59728104
Molecular FormulaC14H15BrF3N3
Molecular Weight362.19 g/mol
Exact Mass361.04
IUPAC Name3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)aniline
SMILESCC(C)N(Cc1cnc[nH]1)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C14H15BrF3N3/c1-9(2)21(7-12-6-19-8-20-12)13-4-10(14(16,17)18)3-11(15)5-13/h3-6,8-9H,7H2,1-2H3,(H,19,20)
InChIKeyHAMUXWMNIMVVOD-UHFFFAOYSA-N
XLogP4.61
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)aniline (CID 59728104) is 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)aniline is CC(C)N(Cc1cnc[nH]1)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)aniline?
The InChIKey is HAMUXWMNIMVVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N3/c1-9(2)21(7-12-6-19-8-20-12)13-4-10(14(16,17)18)3-11(15)5-13/h3-6,8-9H,7H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)aniline?
3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)aniline has a molecular weight of 362.19 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 59728104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).