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

C10H15ClF3NO2S — CID 114490509

IUPAC1-(4-chlorobutylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CCCCCl)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H15ClF3NO2S/c11-5-1-2-8-18(16,17)15-6-3-9(4-7-15)10(12,13)14/h3H,1-2,4-8H2
InChIKeyOTEDFSLQCYZGTD-UHFFFAOYSA-N
MW305.75 g/mol
LogP2.53
Rot. Bonds5

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

1-(4-chlorobutylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 114490509) has the molecular formula C10H15ClF3NO2S and a molecular weight of 305.75 g/mol. Its IUPAC name is 1-(4-chlorobutylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(4-chlorobutylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID114490509
Molecular FormulaC10H15ClF3NO2S
Molecular Weight305.75 g/mol
Exact Mass305.05
IUPAC Name1-(4-chlorobutylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CCCCCl)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H15ClF3NO2S/c11-5-1-2-8-18(16,17)15-6-3-9(4-7-15)10(12,13)14/h3H,1-2,4-8H2
InChIKeyOTEDFSLQCYZGTD-UHFFFAOYSA-N
XLogP2.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(4-chlorobutylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 114490509) is 1-(4-chlorobutylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(4-chlorobutylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(4-chlorobutylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is O=S(=O)(CCCCCl)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-(4-chlorobutylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is OTEDFSLQCYZGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClF3NO2S/c11-5-1-2-8-18(16,17)15-6-3-9(4-7-15)10(12,13)14/h3H,1-2,4-8H2.
What are the key properties of 1-(4-chlorobutylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
1-(4-chlorobutylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 305.75 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 114490509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).