2-[(4,4,4-trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid

C12H20F3NO4S — CID 83048018

IUPAC2-[(4,4,4-trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H20F3NO4S/c13-12(14,15)6-3-7-21(19,20)16-8-9-4-1-2-5-10(9)11(17)18/h9-10,16H,1-8H2,(H,17,18)
InChIKeyMONGINOJKPFQPN-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.14
Rot. Bonds7

About 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid

2-[(4,4,4-trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 83048018) has the molecular formula C12H20F3NO4S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4,4,4-trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID83048018
Molecular FormulaC12H20F3NO4S
Molecular Weight331.36 g/mol
Exact Mass331.11
IUPAC Name2-[(4,4,4-trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H20F3NO4S/c13-12(14,15)6-3-7-21(19,20)16-8-9-4-1-2-5-10(9)11(17)18/h9-10,16H,1-8H2,(H,17,18)
InChIKeyMONGINOJKPFQPN-UHFFFAOYSA-N
XLogP2.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid (CID 83048018) is 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1CNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is MONGINOJKPFQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4S/c13-12(14,15)6-3-7-21(19,20)16-8-9-4-1-2-5-10(9)11(17)18/h9-10,16H,1-8H2,(H,17,18).
What are the key properties of 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
2-[(4,4,4-trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 331.36 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83048018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).