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

C11H14BrF6N3 — CID 103312075

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
SMILESCCn1nc(C)c(Br)c1CC(N)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14BrF6N3/c1-3-21-7(8(12)5(2)20-21)4-6(19)9(10(13,14)15)11(16,17)18/h6,9H,3-4,19H2,1-2H3
InChIKeyBNYMQZLQBHQOHA-UHFFFAOYSA-N
MW382.15 g/mol
LogP3.58
Rot. Bonds4

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

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine (PubChem CID 103312075) has the molecular formula C11H14BrF6N3 and a molecular weight of 382.15 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
PubChem CID103312075
Molecular FormulaC11H14BrF6N3
Molecular Weight382.15 g/mol
Exact Mass381.03
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
SMILESCCn1nc(C)c(Br)c1CC(N)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14BrF6N3/c1-3-21-7(8(12)5(2)20-21)4-6(19)9(10(13,14)15)11(16,17)18/h6,9H,3-4,19H2,1-2H3
InChIKeyBNYMQZLQBHQOHA-UHFFFAOYSA-N
XLogP3.58
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.15
LogP ≤ 53.58
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-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine (CID 103312075) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine is CCn1nc(C)c(Br)c1CC(N)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The InChIKey is BNYMQZLQBHQOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF6N3/c1-3-21-7(8(12)5(2)20-21)4-6(19)9(10(13,14)15)11(16,17)18/h6,9H,3-4,19H2,1-2H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine has a molecular weight of 382.15 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103312075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).