N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclohexyl]prop-2-enamide

C12H15F6NO5S2 — CID 89253795

IUPACN-[2-[bis(trifluoromethylsulfonyl)methyl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCCCC1C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H15F6NO5S2/c1-2-9(20)19-8-6-4-3-5-7(8)10(25(21,22)11(13,14)15)26(23,24)12(16,17)18/h2,7-8,10H,1,3-6H2,(H,19,20)
InChIKeyWYBSDBPDBRSQSB-UHFFFAOYSA-N
MW431.38 g/mol
LogP2.04
Rot. Bonds5

About N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclohexyl]prop-2-enamide

N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclohexyl]prop-2-enamide (PubChem CID 89253795) has the molecular formula C12H15F6NO5S2 and a molecular weight of 431.38 g/mol. Its IUPAC name is N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[bis(trifluoromethylsulfonyl)methyl]cyclohexyl]prop-2-enamide
PubChem CID89253795
Molecular FormulaC12H15F6NO5S2
Molecular Weight431.38 g/mol
Exact Mass431.03
IUPAC NameN-[2-[bis(trifluoromethylsulfonyl)methyl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCCCC1C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H15F6NO5S2/c1-2-9(20)19-8-6-4-3-5-7(8)10(25(21,22)11(13,14)15)26(23,24)12(16,17)18/h2,7-8,10H,1,3-6H2,(H,19,20)
InChIKeyWYBSDBPDBRSQSB-UHFFFAOYSA-N
XLogP2.04
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclohexyl]prop-2-enamide (CID 89253795) is N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCCCC1C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclohexyl]prop-2-enamide?
The InChIKey is WYBSDBPDBRSQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F6NO5S2/c1-2-9(20)19-8-6-4-3-5-7(8)10(25(21,22)11(13,14)15)26(23,24)12(16,17)18/h2,7-8,10H,1,3-6H2,(H,19,20).
What are the key properties of N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclohexyl]prop-2-enamide?
N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclohexyl]prop-2-enamide has a molecular weight of 431.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(trifluoromethylsulfonyl)methyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 89253795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).