(1S)-1-(1-benzylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-1-amine

C15H18F3N3 — CID 129067770

IUPAC(1S)-1-(1-benzylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-1-amine
SMILESCC(C[C@H](N)c1cnn(Cc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C15H18F3N3/c1-11(15(16,17)18)7-14(19)13-8-20-21(10-13)9-12-5-3-2-4-6-12/h2-6,8,10-11,14H,7,9,19H2,1H3/t11?,14-/m0/s1
InChIKeyDDUWZEODAJCOAI-IAXJKZSUSA-N
MW297.32 g/mol
LogP3.52
Rot. Bonds5

About (1S)-1-(1-benzylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-1-amine

(1S)-1-(1-benzylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-1-amine (PubChem CID 129067770) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is (1S)-1-(1-benzylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-(1-benzylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-1-amine
PubChem CID129067770
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC Name(1S)-1-(1-benzylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-1-amine
SMILESCC(C[C@H](N)c1cnn(Cc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C15H18F3N3/c1-11(15(16,17)18)7-14(19)13-8-20-21(10-13)9-12-5-3-2-4-6-12/h2-6,8,10-11,14H,7,9,19H2,1H3/t11?,14-/m0/s1
InChIKeyDDUWZEODAJCOAI-IAXJKZSUSA-N
XLogP3.52
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-benzylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-1-amine?
The IUPAC name of (1S)-1-(1-benzylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-1-amine (CID 129067770) is (1S)-1-(1-benzylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-(1-benzylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-1-amine?
The canonical SMILES for (1S)-1-(1-benzylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-1-amine is CC(C[C@H](N)c1cnn(Cc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of (1S)-1-(1-benzylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-1-amine?
The InChIKey is DDUWZEODAJCOAI-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-11(15(16,17)18)7-14(19)13-8-20-21(10-13)9-12-5-3-2-4-6-12/h2-6,8,10-11,14H,7,9,19H2,1H3/t11?,14-/m0/s1.
What are the key properties of (1S)-1-(1-benzylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-1-amine?
(1S)-1-(1-benzylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-1-amine has a molecular weight of 297.32 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-benzylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-1-amine is sourced from PubChem (CID 129067770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).