N-(3,3,3-trifluoropropylsulfonyl)bicyclo[2.2.2]octane-1-carboxamide

C12H18F3NO3S — CID 167811095

IUPACN-(3,3,3-trifluoropropylsulfonyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(NS(=O)(=O)CCC(F)(F)F)C12CCC(CC1)CC2
InChIInChI=1S/C12H18F3NO3S/c13-12(14,15)7-8-20(18,19)16-10(17)11-4-1-9(2-5-11)3-6-11/h9H,1-8H2,(H,16,17)
InChIKeyRUWYXIUFPQYUKH-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.36
Rot. Bonds4

About N-(3,3,3-trifluoropropylsulfonyl)bicyclo[2.2.2]octane-1-carboxamide

N-(3,3,3-trifluoropropylsulfonyl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 167811095) has the molecular formula C12H18F3NO3S and a molecular weight of 313.34 g/mol. Its IUPAC name is N-(3,3,3-trifluoropropylsulfonyl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound NameN-(3,3,3-trifluoropropylsulfonyl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID167811095
Molecular FormulaC12H18F3NO3S
Molecular Weight313.34 g/mol
Exact Mass313.10
IUPAC NameN-(3,3,3-trifluoropropylsulfonyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(NS(=O)(=O)CCC(F)(F)F)C12CCC(CC1)CC2
InChIInChI=1S/C12H18F3NO3S/c13-12(14,15)7-8-20(18,19)16-10(17)11-4-1-9(2-5-11)3-6-11/h9H,1-8H2,(H,16,17)
InChIKeyRUWYXIUFPQYUKH-UHFFFAOYSA-N
XLogP2.36
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(pyrrolidine-1-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)piperidine-3-carboxamide
CID 124848146
N-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide
CID 161272172
bicyclo[2.2.2]octane-1-carbonyl fluoride
CID 45081305
tert-butyl N-[4-(3,3,3-trifluoropropylsulfonylamino)cyclohexyl]carbamate
CID 169495134
(2R)-4-methyl-2-(3,3,3-trifluoropropylsulfonylamino)pentanoic acid
CID 122069291
1,1-difluoro-4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexane
CID 59378281
1-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid
CID 115521710
(2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid
CID 122070574
N-cyclopropylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 103308296
4-(aminomethyl)-N-methylsulfonylbicyclo[2.2.2]octane-1-carboxamide;hydrochloride
CID 158402337
[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]methanol
CID 67249606
1-amino-N-butylsulfonylcyclopropane-1-carboxamide
CID 15427835

Frequently Asked Questions

What is the IUPAC name of N-(3,3,3-trifluoropropylsulfonyl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of N-(3,3,3-trifluoropropylsulfonyl)bicyclo[2.2.2]octane-1-carboxamide (CID 167811095) is N-(3,3,3-trifluoropropylsulfonyl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for N-(3,3,3-trifluoropropylsulfonyl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for N-(3,3,3-trifluoropropylsulfonyl)bicyclo[2.2.2]octane-1-carboxamide is O=C(NS(=O)(=O)CCC(F)(F)F)C12CCC(CC1)CC2.
What is the InChIKey of N-(3,3,3-trifluoropropylsulfonyl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is RUWYXIUFPQYUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3S/c13-12(14,15)7-8-20(18,19)16-10(17)11-4-1-9(2-5-11)3-6-11/h9H,1-8H2,(H,16,17).
What are the key properties of N-(3,3,3-trifluoropropylsulfonyl)bicyclo[2.2.2]octane-1-carboxamide?
N-(3,3,3-trifluoropropylsulfonyl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 313.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,3-trifluoropropylsulfonyl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 167811095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).