(2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine

C12H20F3N3 — CID 95225503

IUPAC(2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine
SMILESCc1n[nH]c(C)c1CCCN[C@@H](C)CC(F)(F)F
InChIInChI=1S/C12H20F3N3/c1-8(7-12(13,14)15)16-6-4-5-11-9(2)17-18-10(11)3/h8,16H,4-7H2,1-3H3,(H,17,18)/t8-/m0/s1
InChIKeySPXFEYXQYQPIGN-QMMMGPOBSA-N
MW263.31 g/mol
LogP2.89
Rot. Bonds6

About (2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine

(2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 95225503) has the molecular formula C12H20F3N3 and a molecular weight of 263.31 g/mol. Its IUPAC name is (2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine
PubChem CID95225503
Molecular FormulaC12H20F3N3
Molecular Weight263.31 g/mol
Exact Mass263.16
IUPAC Name(2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine
SMILESCc1n[nH]c(C)c1CCCN[C@@H](C)CC(F)(F)F
InChIInChI=1S/C12H20F3N3/c1-8(7-12(13,14)15)16-6-4-5-11-9(2)17-18-10(11)3/h8,16H,4-7H2,1-3H3,(H,17,18)/t8-/m0/s1
InChIKeySPXFEYXQYQPIGN-QMMMGPOBSA-N
XLogP2.89
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of (2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine (CID 95225503) is (2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for (2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for (2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine is Cc1n[nH]c(C)c1CCCN[C@@H](C)CC(F)(F)F.
What is the InChIKey of (2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is SPXFEYXQYQPIGN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20F3N3/c1-8(7-12(13,14)15)16-6-4-5-11-9(2)17-18-10(11)3/h8,16H,4-7H2,1-3H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine?
(2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 263.31 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 95225503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).