[4-bromo-3-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methanamine

C12H11BrF3N3 — CID 103135475

IUPAC[4-bromo-3-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methanamine
SMILESCn1ccc(C(N)c2ccc(Br)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H11BrF3N3/c1-19-5-4-10(18-19)11(17)7-2-3-9(13)8(6-7)12(14,15)16/h2-6,11H,17H2,1H3
InChIKeyZKBPXBUSKPPGKY-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.25
Rot. Bonds2

About [4-bromo-3-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methanamine

[4-bromo-3-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methanamine (PubChem CID 103135475) has the molecular formula C12H11BrF3N3 and a molecular weight of 334.14 g/mol. Its IUPAC name is [4-bromo-3-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methanamine.

Molecular Properties

Compound Name[4-bromo-3-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methanamine
PubChem CID103135475
Molecular FormulaC12H11BrF3N3
Molecular Weight334.14 g/mol
Exact Mass333.01
IUPAC Name[4-bromo-3-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methanamine
SMILESCn1ccc(C(N)c2ccc(Br)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H11BrF3N3/c1-19-5-4-10(18-19)11(17)7-2-3-9(13)8(6-7)12(14,15)16/h2-6,11H,17H2,1H3
InChIKeyZKBPXBUSKPPGKY-UHFFFAOYSA-N
XLogP3.25
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Bromophenyl)-1-methyl-1H-pyrazole
CID 2819635
3-(3-Bromophenyl)-1-methyl-1H-pyrazole
CID 22329555
[5-Methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methanamine
CID 137377843
5-(2-Bromophenyl)-1-methyl-1H-pyrazole
CID 82621101
1-methyl-3-[[4-[3-(trifluoromethyl)phenyl]-4H-pyrazol-1-ium-1-yl]methyl]pyrazole
CID 137796699
US10155727, Example 80
CID 118864257
US10155727, Example 79
CID 118864276
[(3-bromophenyl)methyl][(1-methyl-1H-pyrazol-5-yl)methyl]amine
CID 60762714
2-(2,4-difluorophenyl)-1-(1-methyl-1H-pyrazol-3-yl)ethan-1-amine hydrochloride
CID 137942706
(1-methyl-1H-pyrazol-3-yl)(phenyl)methanamine hydrochloride
CID 137966049
2-(4-fluorophenyl)-1-(1-methyl-1H-pyrazol-5-yl)ethan-1-amine hydrochloride
CID 146083081
3-(4-Bromophenyl)-5-(1-fluoroethyl)-1-methylpyrazole
CID 134862148

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methanamine?
The IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methanamine (CID 103135475) is [4-bromo-3-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methanamine.
What is the SMILES notation for [4-bromo-3-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methanamine?
The canonical SMILES for [4-bromo-3-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methanamine is Cn1ccc(C(N)c2ccc(Br)c(C(F)(F)F)c2)n1.
What is the InChIKey of [4-bromo-3-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methanamine?
The InChIKey is ZKBPXBUSKPPGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3/c1-19-5-4-10(18-19)11(17)7-2-3-9(13)8(6-7)12(14,15)16/h2-6,11H,17H2,1H3.
What are the key properties of [4-bromo-3-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methanamine?
[4-bromo-3-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methanamine has a molecular weight of 334.14 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methanamine is sourced from PubChem (CID 103135475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).