1-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine

C14H21F3N4 — CID 114489512

IUPAC1-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine
SMILESCCC(N)C(c1cnn(C)c1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N4/c1-3-12(18)13(10-8-19-20(2)9-10)21-6-4-11(5-7-21)14(15,16)17/h4,8-9,12-13H,3,5-7,18H2,1-2H3
InChIKeyIBXPUVZOMJQRKX-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.39
Rot. Bonds4

About 1-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine

1-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine (PubChem CID 114489512) has the molecular formula C14H21F3N4 and a molecular weight of 302.34 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine
PubChem CID114489512
Molecular FormulaC14H21F3N4
Molecular Weight302.34 g/mol
Exact Mass302.17
IUPAC Name1-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine
SMILESCCC(N)C(c1cnn(C)c1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N4/c1-3-12(18)13(10-8-19-20(2)9-10)21-6-4-11(5-7-21)14(15,16)17/h4,8-9,12-13H,3,5-7,18H2,1-2H3
InChIKeyIBXPUVZOMJQRKX-UHFFFAOYSA-N
XLogP2.39
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine (CID 114489512) is 1-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine is CCC(N)C(c1cnn(C)c1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine?
The InChIKey is IBXPUVZOMJQRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4/c1-3-12(18)13(10-8-19-20(2)9-10)21-6-4-11(5-7-21)14(15,16)17/h4,8-9,12-13H,3,5-7,18H2,1-2H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine?
1-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine has a molecular weight of 302.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine is sourced from PubChem (CID 114489512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).