1-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine

C10H17ClF3NO2S — CID 79585203

IUPAC1-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESCC(CCl)CS(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H17ClF3NO2S/c1-8(5-11)7-18(16,17)15-4-2-3-9(6-15)10(12,13)14/h8-9H,2-7H2,1H3
InChIKeyUAUDNWQWVPRCED-UHFFFAOYSA-N
MW307.77 g/mol
LogP2.47
Rot. Bonds4

About 1-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine

1-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine (PubChem CID 79585203) has the molecular formula C10H17ClF3NO2S and a molecular weight of 307.77 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine
PubChem CID79585203
Molecular FormulaC10H17ClF3NO2S
Molecular Weight307.77 g/mol
Exact Mass307.06
IUPAC Name1-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESCC(CCl)CS(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H17ClF3NO2S/c1-8(5-11)7-18(16,17)15-4-2-3-9(6-15)10(12,13)14/h8-9H,2-7H2,1H3
InChIKeyUAUDNWQWVPRCED-UHFFFAOYSA-N
XLogP2.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Propan-2-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
CID 59921674
4-Methyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine
CID 71114479
(3R,4R)-3,4-dimethyl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
CID 117884544
4,4-Difluoro-1-(3-methylbutylsulfonyl)piperidine
CID 156050302
1-(2,2-Difluoroethylsulfonyl)-4-propan-2-ylpiperidine
CID 176666245
4-Propan-2-yl-1-(3,3,3-trifluoropropylsulfonyl)piperidine
CID 177300390
1-(3-Chloropropylsulfonyl)-3-(trifluoromethyl)piperidine
CID 54936376
1-(Isopropylsulfonyl)-3-(trifluoromethyl)piperidine
CID 61362261
1-Ethylsulfonyl-3-(trifluoromethyl)piperidine
CID 61362262
1-Propylsulfonyl-3-(trifluoromethyl)piperidine
CID 61383884
3-(Chloromethyl)-1-(difluoromethylsulfonyl)piperidine
CID 63397105
3-(2-Chloroethyl)-1-(difluoromethylsulfonyl)piperidine
CID 63400672

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine (CID 79585203) is 1-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine is CC(CCl)CS(=O)(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine?
The InChIKey is UAUDNWQWVPRCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClF3NO2S/c1-8(5-11)7-18(16,17)15-4-2-3-9(6-15)10(12,13)14/h8-9H,2-7H2,1H3.
What are the key properties of 1-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine?
1-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine has a molecular weight of 307.77 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpropyl)sulfonyl-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 79585203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).