1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine

C10H12BrF6N3 — CID 103312087

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
SMILESCc1nn(C)c(CC(N)C(C(F)(F)F)C(F)(F)F)c1Br
InChIInChI=1S/C10H12BrF6N3/c1-4-7(11)6(20(2)19-4)3-5(18)8(9(12,13)14)10(15,16)17/h5,8H,3,18H2,1-2H3
InChIKeyQZFNXSDTEXWJEG-UHFFFAOYSA-N
MW368.12 g/mol
LogP3.10
Rot. Bonds3

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine (PubChem CID 103312087) has the molecular formula C10H12BrF6N3 and a molecular weight of 368.12 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
PubChem CID103312087
Molecular FormulaC10H12BrF6N3
Molecular Weight368.12 g/mol
Exact Mass367.01
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
SMILESCc1nn(C)c(CC(N)C(C(F)(F)F)C(F)(F)F)c1Br
InChIInChI=1S/C10H12BrF6N3/c1-4-7(11)6(20(2)19-4)3-5(18)8(9(12,13)14)10(15,16)17/h5,8H,3,18H2,1-2H3
InChIKeyQZFNXSDTEXWJEG-UHFFFAOYSA-N
XLogP3.10
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.12
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine (CID 103312087) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine is Cc1nn(C)c(CC(N)C(C(F)(F)F)C(F)(F)F)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The InChIKey is QZFNXSDTEXWJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF6N3/c1-4-7(11)6(20(2)19-4)3-5(18)8(9(12,13)14)10(15,16)17/h5,8H,3,18H2,1-2H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine has a molecular weight of 368.12 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103312087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).