1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine

C13H21BrF3N3O — CID 103148294

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCn1nc(C)c(Br)c1CC(CCOCC(F)(F)F)NC
InChIInChI=1S/C13H21BrF3N3O/c1-4-20-11(12(14)9(2)19-20)7-10(18-3)5-6-21-8-13(15,16)17/h10,18H,4-8H2,1-3H3
InChIKeyRNIWSBLBUWXOJW-UHFFFAOYSA-N
MW372.23 g/mol
LogP3.07
Rot. Bonds8

About 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148294) has the molecular formula C13H21BrF3N3O and a molecular weight of 372.23 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148294
Molecular FormulaC13H21BrF3N3O
Molecular Weight372.23 g/mol
Exact Mass371.08
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCn1nc(C)c(Br)c1CC(CCOCC(F)(F)F)NC
InChIInChI=1S/C13H21BrF3N3O/c1-4-20-11(12(14)9(2)19-20)7-10(18-3)5-6-21-8-13(15,16)17/h10,18H,4-8H2,1-3H3
InChIKeyRNIWSBLBUWXOJW-UHFFFAOYSA-N
XLogP3.07
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 53.07
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-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148294) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is CCn1nc(C)c(Br)c1CC(CCOCC(F)(F)F)NC.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is RNIWSBLBUWXOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrF3N3O/c1-4-20-11(12(14)9(2)19-20)7-10(18-3)5-6-21-8-13(15,16)17/h10,18H,4-8H2,1-3H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 372.23 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).