4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)butan-1-amine

C8H12F3N3 — CID 65195548

IUPAC4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)butan-1-amine
SMILESCn1cc(C(N)CCC(F)(F)F)cn1
InChIInChI=1S/C8H12F3N3/c1-14-5-6(4-13-14)7(12)2-3-8(9,10)11/h4-5,7H,2-3,12H2,1H3
InChIKeyNCWYQSCXOHHDCX-UHFFFAOYSA-N
MW207.20 g/mol
LogP1.76
Rot. Bonds3

About 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)butan-1-amine

4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)butan-1-amine (PubChem CID 65195548) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)butan-1-amine
PubChem CID65195548
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC Name4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)butan-1-amine
SMILESCn1cc(C(N)CCC(F)(F)F)cn1
InChIInChI=1S/C8H12F3N3/c1-14-5-6(4-13-14)7(12)2-3-8(9,10)11/h4-5,7H,2-3,12H2,1H3
InChIKeyNCWYQSCXOHHDCX-UHFFFAOYSA-N
XLogP1.76
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)butan-1-amine (CID 65195548) is 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)butan-1-amine is Cn1cc(C(N)CCC(F)(F)F)cn1.
What is the InChIKey of 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)butan-1-amine?
The InChIKey is NCWYQSCXOHHDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-14-5-6(4-13-14)7(12)2-3-8(9,10)11/h4-5,7H,2-3,12H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)butan-1-amine?
4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)butan-1-amine has a molecular weight of 207.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)butan-1-amine is sourced from PubChem (CID 65195548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).