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

C11H17BrF3N3O — CID 103148204

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCc1nn(C)c(CC(N)CCOCC(F)(F)F)c1Br
InChIInChI=1S/C11H17BrF3N3O/c1-7-10(12)9(18(2)17-7)5-8(16)3-4-19-6-11(13,14)15/h8H,3-6,16H2,1-2H3
InChIKeyUIHYOTSWCYYCBV-UHFFFAOYSA-N
MW344.18 g/mol
LogP2.33
Rot. Bonds6

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

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148204) has the molecular formula C11H17BrF3N3O and a molecular weight of 344.18 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148204
Molecular FormulaC11H17BrF3N3O
Molecular Weight344.18 g/mol
Exact Mass343.05
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCc1nn(C)c(CC(N)CCOCC(F)(F)F)c1Br
InChIInChI=1S/C11H17BrF3N3O/c1-7-10(12)9(18(2)17-7)5-8(16)3-4-19-6-11(13,14)15/h8H,3-6,16H2,1-2H3
InChIKeyUIHYOTSWCYYCBV-UHFFFAOYSA-N
XLogP2.33
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148204) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is Cc1nn(C)c(CC(N)CCOCC(F)(F)F)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is UIHYOTSWCYYCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF3N3O/c1-7-10(12)9(18(2)17-7)5-8(16)3-4-19-6-11(13,14)15/h8H,3-6,16H2,1-2H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 344.18 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).