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

C9H13ClF3NO2S — CID 114490510

IUPAC1-(3-chloropropylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CCCCl)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H13ClF3NO2S/c10-4-1-7-17(15,16)14-5-2-8(3-6-14)9(11,12)13/h2H,1,3-7H2
InChIKeyBFCCRRTWTMZNGU-UHFFFAOYSA-N
MW291.72 g/mol
LogP2.14
Rot. Bonds4

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

1-(3-chloropropylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 114490510) has the molecular formula C9H13ClF3NO2S and a molecular weight of 291.72 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID114490510
Molecular FormulaC9H13ClF3NO2S
Molecular Weight291.72 g/mol
Exact Mass291.03
IUPAC Name1-(3-chloropropylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CCCCl)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H13ClF3NO2S/c10-4-1-7-17(15,16)14-5-2-8(3-6-14)9(11,12)13/h2H,1,3-7H2
InChIKeyBFCCRRTWTMZNGU-UHFFFAOYSA-N
XLogP2.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.72
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(3-chloropropylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(3-chloropropylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 114490510) is 1-(3-chloropropylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is O=S(=O)(CCCCl)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is BFCCRRTWTMZNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3NO2S/c10-4-1-7-17(15,16)14-5-2-8(3-6-14)9(11,12)13/h2H,1,3-7H2.
What are the key properties of 1-(3-chloropropylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
1-(3-chloropropylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 291.72 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 114490510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).