(4aS)-8-ethyl-2-(trifluoromethylsulfonyl)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine

C13H22F3NO2S — CID 143346841

IUPAC(4aS)-8-ethyl-2-(trifluoromethylsulfonyl)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine
SMILESCCC1CCC[C@H]2CCN(S(=O)(=O)C(F)(F)F)CC2C1
InChIInChI=1S/C13H22F3NO2S/c1-2-10-4-3-5-11-6-7-17(9-12(11)8-10)20(18,19)13(14,15)16/h10-12H,2-9H2,1H3/t10?,11-,12?/m0/s1
InChIKeyIXVNXMKOMCGTPF-CXQJBGSLSA-N
MW313.39 g/mol
LogP3.37
Rot. Bonds2

About (4aS)-8-ethyl-2-(trifluoromethylsulfonyl)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine

(4aS)-8-ethyl-2-(trifluoromethylsulfonyl)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine (PubChem CID 143346841) has the molecular formula C13H22F3NO2S and a molecular weight of 313.39 g/mol. Its IUPAC name is (4aS)-8-ethyl-2-(trifluoromethylsulfonyl)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine.

Molecular Properties

Compound Name(4aS)-8-ethyl-2-(trifluoromethylsulfonyl)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine
PubChem CID143346841
Molecular FormulaC13H22F3NO2S
Molecular Weight313.39 g/mol
Exact Mass313.13
IUPAC Name(4aS)-8-ethyl-2-(trifluoromethylsulfonyl)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine
SMILESCCC1CCC[C@H]2CCN(S(=O)(=O)C(F)(F)F)CC2C1
InChIInChI=1S/C13H22F3NO2S/c1-2-10-4-3-5-11-6-7-17(9-12(11)8-10)20(18,19)13(14,15)16/h10-12H,2-9H2,1H3/t10?,11-,12?/m0/s1
InChIKeyIXVNXMKOMCGTPF-CXQJBGSLSA-N
XLogP3.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Propan-2-yl-1-(trifluoromethylsulfonyl)piperidine
CID 20782490
8-(1,1-Difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane
CID 58414490
3-Propan-2-yl-1-(trifluoromethylsulfonyl)piperidine
CID 58689229
3,5-Diethyl-1-(trifluoromethylsulfonyl)piperidine
CID 67670672
3-Methyl-8-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 117730413
N-[(4-propan-2-ylcyclohexyl)methyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 117882288
4-(2-Methylbutan-2-yl)-1-(trifluoromethylsulfonyl)piperidine
CID 126647929
4-(4-Methylnonan-4-yl)-1-(trifluoromethylsulfonyl)piperidine
CID 126648007
4-(3-Methylhexan-3-yl)-1-(trifluoromethylsulfonyl)piperidine
CID 126648109
4-(3-Methylnonan-3-yl)-1-(trifluoromethylsulfonyl)piperidine
CID 126648172
3-Ethyl-1-(trifluoromethylsulfonyl)piperidine
CID 163395486
1-(2-Fluoropropan-2-ylsulfonyl)-3-hexan-3-ylpiperidine
CID 170359181

Frequently Asked Questions

What is the IUPAC name of (4aS)-8-ethyl-2-(trifluoromethylsulfonyl)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine?
The IUPAC name of (4aS)-8-ethyl-2-(trifluoromethylsulfonyl)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine (CID 143346841) is (4aS)-8-ethyl-2-(trifluoromethylsulfonyl)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine.
What is the SMILES notation for (4aS)-8-ethyl-2-(trifluoromethylsulfonyl)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine?
The canonical SMILES for (4aS)-8-ethyl-2-(trifluoromethylsulfonyl)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine is CCC1CCC[C@H]2CCN(S(=O)(=O)C(F)(F)F)CC2C1.
What is the InChIKey of (4aS)-8-ethyl-2-(trifluoromethylsulfonyl)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine?
The InChIKey is IXVNXMKOMCGTPF-CXQJBGSLSA-N. The full InChI is InChI=1S/C13H22F3NO2S/c1-2-10-4-3-5-11-6-7-17(9-12(11)8-10)20(18,19)13(14,15)16/h10-12H,2-9H2,1H3/t10?,11-,12?/m0/s1.
What are the key properties of (4aS)-8-ethyl-2-(trifluoromethylsulfonyl)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine?
(4aS)-8-ethyl-2-(trifluoromethylsulfonyl)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine has a molecular weight of 313.39 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-8-ethyl-2-(trifluoromethylsulfonyl)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine is sourced from PubChem (CID 143346841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).