(2S)-3-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-1-amine

C10H16F3N3 — CID 155032697

IUPAC(2S)-3-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-1-amine
SMILESCC(C)[C@@H](CN)c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C10H16F3N3/c1-6(2)7(5-14)8-4-9(10(11,12)13)16(3)15-8/h4,6-7H,5,14H2,1-3H3/t7-/m1/s1
InChIKeyAXGJSUCTSBSQIG-SSDOTTSWSA-N
MW235.25 g/mol
LogP2.14
Rot. Bonds3

About (2S)-3-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-1-amine

(2S)-3-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-1-amine (PubChem CID 155032697) has the molecular formula C10H16F3N3 and a molecular weight of 235.25 g/mol. Its IUPAC name is (2S)-3-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-1-amine.

Molecular Properties

Compound Name(2S)-3-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-1-amine
PubChem CID155032697
Molecular FormulaC10H16F3N3
Molecular Weight235.25 g/mol
Exact Mass235.13
IUPAC Name(2S)-3-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-1-amine
SMILESCC(C)[C@@H](CN)c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C10H16F3N3/c1-6(2)7(5-14)8-4-9(10(11,12)13)16(3)15-8/h4,6-7H,5,14H2,1-3H3/t7-/m1/s1
InChIKeyAXGJSUCTSBSQIG-SSDOTTSWSA-N
XLogP2.14
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-1-amine?
The IUPAC name of (2S)-3-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-1-amine (CID 155032697) is (2S)-3-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-1-amine.
What is the SMILES notation for (2S)-3-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-1-amine?
The canonical SMILES for (2S)-3-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-1-amine is CC(C)[C@@H](CN)c1cc(C(F)(F)F)n(C)n1.
What is the InChIKey of (2S)-3-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-1-amine?
The InChIKey is AXGJSUCTSBSQIG-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H16F3N3/c1-6(2)7(5-14)8-4-9(10(11,12)13)16(3)15-8/h4,6-7H,5,14H2,1-3H3/t7-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-1-amine?
(2S)-3-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-1-amine has a molecular weight of 235.25 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]butan-1-amine is sourced from PubChem (CID 155032697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).