1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carboximidamide

C12H22F3N3O2S — CID 83046773

IUPAC1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carboximidamide
SMILES[H]/N=C(\N)C1(NS(=O)(=O)CCCC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H22F3N3O2S/c13-12(14,15)8-5-9-21(19,20)18-11(10(16)17)6-3-1-2-4-7-11/h18H,1-9H2,(H3,16,17)
InChIKeyVZGAMWSLWHWCKA-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.28
Rot. Bonds6

About 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carboximidamide

1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carboximidamide (PubChem CID 83046773) has the molecular formula C12H22F3N3O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carboximidamide.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carboximidamide
PubChem CID83046773
Molecular FormulaC12H22F3N3O2S
Molecular Weight329.39 g/mol
Exact Mass329.14
IUPAC Name1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carboximidamide
SMILES[H]/N=C(\N)C1(NS(=O)(=O)CCCC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H22F3N3O2S/c13-12(14,15)8-5-9-21(19,20)18-11(10(16)17)6-3-1-2-4-7-11/h18H,1-9H2,(H3,16,17)
InChIKeyVZGAMWSLWHWCKA-UHFFFAOYSA-N
XLogP2.28
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carboximidamide?
The IUPAC name of 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carboximidamide (CID 83046773) is 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carboximidamide.
What is the SMILES notation for 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carboximidamide?
The canonical SMILES for 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carboximidamide is [H]/N=C(\N)C1(NS(=O)(=O)CCCC(F)(F)F)CCCCCC1.
What is the InChIKey of 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carboximidamide?
The InChIKey is VZGAMWSLWHWCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2S/c13-12(14,15)8-5-9-21(19,20)18-11(10(16)17)6-3-1-2-4-7-11/h18H,1-9H2,(H3,16,17).
What are the key properties of 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carboximidamide?
1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carboximidamide has a molecular weight of 329.39 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carboximidamide is sourced from PubChem (CID 83046773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).