4-propan-2-yl-1-propylsulfonyl-4-(trifluoromethyl)piperidine

C12H22F3NO2S — CID 177291832

IUPAC4-propan-2-yl-1-propylsulfonyl-4-(trifluoromethyl)piperidine
SMILESCCCS(=O)(=O)N1CCC(C(C)C)(C(F)(F)F)CC1
InChIInChI=1S/C12H22F3NO2S/c1-4-9-19(17,18)16-7-5-11(6-8-16,10(2)3)12(13,14)15/h10H,4-9H2,1-3H3
InChIKeyMEFXBLMWPCYEGV-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.03
Rot. Bonds4

About 4-propan-2-yl-1-propylsulfonyl-4-(trifluoromethyl)piperidine

4-propan-2-yl-1-propylsulfonyl-4-(trifluoromethyl)piperidine (PubChem CID 177291832) has the molecular formula C12H22F3NO2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-propan-2-yl-1-propylsulfonyl-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name4-propan-2-yl-1-propylsulfonyl-4-(trifluoromethyl)piperidine
PubChem CID177291832
Molecular FormulaC12H22F3NO2S
Molecular Weight301.37 g/mol
Exact Mass301.13
IUPAC Name4-propan-2-yl-1-propylsulfonyl-4-(trifluoromethyl)piperidine
SMILESCCCS(=O)(=O)N1CCC(C(C)C)(C(F)(F)F)CC1
InChIInChI=1S/C12H22F3NO2S/c1-4-9-19(17,18)16-7-5-11(6-8-16,10(2)3)12(13,14)15/h10H,4-9H2,1-3H3
InChIKeyMEFXBLMWPCYEGV-UHFFFAOYSA-N
XLogP3.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Isobutyl-4-{1-[(2,2,2-trifluoroethyl)sulfonyl]-3-pyrrolidinyl}piperidine
CID 45249519
2-Methyl-8-[(3,3,3-trifluoropropyl)sulfonyl]-2,8-diazaspiro[4.5]decane
CID 50949833
4,4-Difluoro-1-(isobutylsulfonyl)piperidine
CID 121184679
4-Propan-2-yl-1-(trifluoromethylsulfonyl)piperidine
CID 20782490
4-Tert-butyl-1-(trifluoromethylsulfonyl)piperidine
CID 58394662
N-[(2R)-2-ethyl-3,3-dimethylbutyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 58573076
N-(2-ethyl-3,3-dimethylbutyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 58573607
3-Propan-2-yl-1-(trifluoromethylsulfonyl)piperidine
CID 58689229
4,4-Difluoro-1-(2,3,3-trimethylbutan-2-ylsulfonyl)piperidine
CID 59634290
4-Methyl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
CID 59862750
4-Propan-2-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
CID 59921674
4-Methyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine
CID 71114479

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1-propylsulfonyl-4-(trifluoromethyl)piperidine?
The IUPAC name of 4-propan-2-yl-1-propylsulfonyl-4-(trifluoromethyl)piperidine (CID 177291832) is 4-propan-2-yl-1-propylsulfonyl-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 4-propan-2-yl-1-propylsulfonyl-4-(trifluoromethyl)piperidine?
The canonical SMILES for 4-propan-2-yl-1-propylsulfonyl-4-(trifluoromethyl)piperidine is CCCS(=O)(=O)N1CCC(C(C)C)(C(F)(F)F)CC1.
What is the InChIKey of 4-propan-2-yl-1-propylsulfonyl-4-(trifluoromethyl)piperidine?
The InChIKey is MEFXBLMWPCYEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2S/c1-4-9-19(17,18)16-7-5-11(6-8-16,10(2)3)12(13,14)15/h10H,4-9H2,1-3H3.
What are the key properties of 4-propan-2-yl-1-propylsulfonyl-4-(trifluoromethyl)piperidine?
4-propan-2-yl-1-propylsulfonyl-4-(trifluoromethyl)piperidine has a molecular weight of 301.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1-propylsulfonyl-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 177291832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).