(4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)cyclohexyl]methanamine

C13H19BrF3N3 — CID 105182999

IUPAC(4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)cyclohexyl]methanamine
SMILESCCn1ncc(Br)c1C(N)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H19BrF3N3/c1-2-20-12(10(14)7-19-20)11(18)8-4-3-5-9(6-8)13(15,16)17/h7-9,11H,2-6,18H2,1H3
InChIKeyZDPOGRZABNQBRH-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.03
Rot. Bonds3

About (4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)cyclohexyl]methanamine

(4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)cyclohexyl]methanamine (PubChem CID 105182999) has the molecular formula C13H19BrF3N3 and a molecular weight of 354.21 g/mol. Its IUPAC name is (4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name(4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)cyclohexyl]methanamine
PubChem CID105182999
Molecular FormulaC13H19BrF3N3
Molecular Weight354.21 g/mol
Exact Mass353.07
IUPAC Name(4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)cyclohexyl]methanamine
SMILESCCn1ncc(Br)c1C(N)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H19BrF3N3/c1-2-20-12(10(14)7-19-20)11(18)8-4-3-5-9(6-8)13(15,16)17/h7-9,11H,2-6,18H2,1H3
InChIKeyZDPOGRZABNQBRH-UHFFFAOYSA-N
XLogP4.03
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)cyclohexyl]methanamine?
The IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)cyclohexyl]methanamine (CID 105182999) is (4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)cyclohexyl]methanamine.
What is the SMILES notation for (4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)cyclohexyl]methanamine?
The canonical SMILES for (4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)cyclohexyl]methanamine is CCn1ncc(Br)c1C(N)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of (4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)cyclohexyl]methanamine?
The InChIKey is ZDPOGRZABNQBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrF3N3/c1-2-20-12(10(14)7-19-20)11(18)8-4-3-5-9(6-8)13(15,16)17/h7-9,11H,2-6,18H2,1H3.
What are the key properties of (4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)cyclohexyl]methanamine?
(4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)cyclohexyl]methanamine has a molecular weight of 354.21 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)cyclohexyl]methanamine is sourced from PubChem (CID 105182999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).