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

C13H13BrF3N3 — CID 103846358

IUPAC2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
SMILESCc1c(CNc2ccc(C(F)(F)F)cc2Br)cnn1C
InChIInChI=1S/C13H13BrF3N3/c1-8-9(7-19-20(8)2)6-18-12-4-3-10(5-11(12)14)13(15,16)17/h3-5,7,18H,6H2,1-2H3
InChIKeyHMXZKYSHEPWWHD-UHFFFAOYSA-N
MW348.17 g/mol
LogP4.12
Rot. Bonds3

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

2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 103846358) has the molecular formula C13H13BrF3N3 and a molecular weight of 348.17 g/mol. Its IUPAC name is 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
PubChem CID103846358
Molecular FormulaC13H13BrF3N3
Molecular Weight348.17 g/mol
Exact Mass347.02
IUPAC Name2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
SMILESCc1c(CNc2ccc(C(F)(F)F)cc2Br)cnn1C
InChIInChI=1S/C13H13BrF3N3/c1-8-9(7-19-20(8)2)6-18-12-4-3-10(5-11(12)14)13(15,16)17/h3-5,7,18H,6H2,1-2H3
InChIKeyHMXZKYSHEPWWHD-UHFFFAOYSA-N
XLogP4.12
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline
CID 114701044
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 79579068
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 79579300
5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 79579398
5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 79579238
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
CID 115511648
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 79578705
6-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine
CID 106041353
4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
CID 79578438
2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline
CID 82736346
2-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzene-1,2-diamine
CID 106035268
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 79570845

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline (CID 103846358) is 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline is Cc1c(CNc2ccc(C(F)(F)F)cc2Br)cnn1C.
What is the InChIKey of 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is HMXZKYSHEPWWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3/c1-8-9(7-19-20(8)2)6-18-12-4-3-10(5-11(12)14)13(15,16)17/h3-5,7,18H,6H2,1-2H3.
What are the key properties of 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline?
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 348.17 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 103846358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).