N-[3-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]propyl]-1,1,1-trifluoromethanesulfonamide

C17H30F3NO2S — CID 134444270

IUPACN-[3-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]propyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)C1C2CC(CCCNS(=O)(=O)C(F)(F)F)C(C2)C1C(C)C
InChIInChI=1S/C17H30F3NO2S/c1-10(2)15-13-8-12(14(9-13)16(15)11(3)4)6-5-7-21-24(22,23)17(18,19)20/h10-16,21H,5-9H2,1-4H3
InChIKeyJOIINTOLYGHAFD-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.41
Rot. Bonds7

About N-[3-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]propyl]-1,1,1-trifluoromethanesulfonamide

N-[3-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]propyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 134444270) has the molecular formula C17H30F3NO2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[3-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]propyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]propyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID134444270
Molecular FormulaC17H30F3NO2S
Molecular Weight369.49 g/mol
Exact Mass369.19
IUPAC NameN-[3-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]propyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)C1C2CC(CCCNS(=O)(=O)C(F)(F)F)C(C2)C1C(C)C
InChIInChI=1S/C17H30F3NO2S/c1-10(2)15-13-8-12(14(9-13)16(15)11(3)4)6-5-7-21-24(22,23)17(18,19)20/h10-16,21H,5-9H2,1-4H3
InChIKeyJOIINTOLYGHAFD-UHFFFAOYSA-N
XLogP4.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]propyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]propyl]-1,1,1-trifluoromethanesulfonamide (CID 134444270) is N-[3-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]propyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]propyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]propyl]-1,1,1-trifluoromethanesulfonamide is CC(C)C1C2CC(CCCNS(=O)(=O)C(F)(F)F)C(C2)C1C(C)C.
What is the InChIKey of N-[3-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]propyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is JOIINTOLYGHAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3NO2S/c1-10(2)15-13-8-12(14(9-13)16(15)11(3)4)6-5-7-21-24(22,23)17(18,19)20/h10-16,21H,5-9H2,1-4H3.
What are the key properties of N-[3-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]propyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]propyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 369.49 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]propyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 134444270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).