5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

C14H15BrF3N3 — CID 107286391

IUPAC5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1nn(C)c(C)c1CNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C14H15BrF3N3/c1-8-11(9(2)21(3)20-8)7-19-13-6-10(15)4-5-12(13)14(16,17)18/h4-6,19H,7H2,1-3H3
InChIKeyKMEZGWUVXZZQNH-UHFFFAOYSA-N
MW362.19 g/mol
LogP4.43
Rot. Bonds3

About 5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (PubChem CID 107286391) has the molecular formula C14H15BrF3N3 and a molecular weight of 362.19 g/mol. Its IUPAC name is 5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
PubChem CID107286391
Molecular FormulaC14H15BrF3N3
Molecular Weight362.19 g/mol
Exact Mass361.04
IUPAC Name5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1nn(C)c(C)c1CNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C14H15BrF3N3/c1-8-11(9(2)21(3)20-8)7-19-13-6-10(15)4-5-12(13)14(16,17)18/h4-6,19H,7H2,1-3H3
InChIKeyKMEZGWUVXZZQNH-UHFFFAOYSA-N
XLogP4.43
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (CID 107286391) is 5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is Cc1nn(C)c(C)c1CNc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is KMEZGWUVXZZQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N3/c1-8-11(9(2)21(3)20-8)7-19-13-6-10(15)4-5-12(13)14(16,17)18/h4-6,19H,7H2,1-3H3.
What are the key properties of 5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 362.19 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 107286391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).