4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline

C14H15BrF3N3 — CID 65197070

IUPAC4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESCc1nn(C)cc1C(C)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H15BrF3N3/c1-8(11-7-21(3)20-9(11)2)19-13-5-4-10(15)6-12(13)14(16,17)18/h4-8,19H,1-3H3
InChIKeyVDUWYCSJVVCGAZ-UHFFFAOYSA-N
MW362.19 g/mol
LogP4.68
Rot. Bonds3

About 4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline

4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline (PubChem CID 65197070) has the molecular formula C14H15BrF3N3 and a molecular weight of 362.19 g/mol. Its IUPAC name is 4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline
PubChem CID65197070
Molecular FormulaC14H15BrF3N3
Molecular Weight362.19 g/mol
Exact Mass361.04
IUPAC Name4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESCc1nn(C)cc1C(C)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H15BrF3N3/c1-8(11-7-21(3)20-9(11)2)19-13-5-4-10(15)6-12(13)14(16,17)18/h4-8,19H,1-3H3
InChIKeyVDUWYCSJVVCGAZ-UHFFFAOYSA-N
XLogP4.68
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 ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline (CID 65197070) is 4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline is Cc1nn(C)cc1C(C)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline?
The InChIKey is VDUWYCSJVVCGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N3/c1-8(11-7-21(3)20-9(11)2)19-13-5-4-10(15)6-12(13)14(16,17)18/h4-8,19H,1-3H3.
What are the key properties of 4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline?
4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline has a molecular weight of 362.19 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 65197070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).