1-but-3-ynyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine

C10H12F3N — CID 130627524

IUPAC1-but-3-ynyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESC#CCCN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H12F3N/c1-2-3-6-14-7-4-9(5-8-14)10(11,12)13/h1,4H,3,5-8H2
InChIKeyXMQMUZBCAISHKI-UHFFFAOYSA-N
MW203.21 g/mol
LogP2.20
Rot. Bonds2

About 1-but-3-ynyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine

1-but-3-ynyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 130627524) has the molecular formula C10H12F3N and a molecular weight of 203.21 g/mol. Its IUPAC name is 1-but-3-ynyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-but-3-ynyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID130627524
Molecular FormulaC10H12F3N
Molecular Weight203.21 g/mol
Exact Mass203.09
IUPAC Name1-but-3-ynyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESC#CCCN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H12F3N/c1-2-3-6-14-7-4-9(5-8-14)10(11,12)13/h1,4H,3,5-8H2
InChIKeyXMQMUZBCAISHKI-UHFFFAOYSA-N
XLogP2.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-but-3-ynyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 130627524) is 1-but-3-ynyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-but-3-ynyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-but-3-ynyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is C#CCCN1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-but-3-ynyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is XMQMUZBCAISHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N/c1-2-3-6-14-7-4-9(5-8-14)10(11,12)13/h1,4H,3,5-8H2.
What are the key properties of 1-but-3-ynyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
1-but-3-ynyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 203.21 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 130627524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).