2-methyl-6-(trifluoromethylsulfonylamino)heptanoic acid

C9H16F3NO4S — CID 65285326

IUPAC2-methyl-6-(trifluoromethylsulfonylamino)heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-6(8(14)15)4-3-5-7(2)13-18(16,17)9(10,11)12/h6-7,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyJQYFPRKPKPBXAD-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.71
Rot. Bonds7

About 2-methyl-6-(trifluoromethylsulfonylamino)heptanoic acid

2-methyl-6-(trifluoromethylsulfonylamino)heptanoic acid (PubChem CID 65285326) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-methyl-6-(trifluoromethylsulfonylamino)heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-(trifluoromethylsulfonylamino)heptanoic acid
PubChem CID65285326
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name2-methyl-6-(trifluoromethylsulfonylamino)heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-6(8(14)15)4-3-5-7(2)13-18(16,17)9(10,11)12/h6-7,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyJQYFPRKPKPBXAD-UHFFFAOYSA-N
XLogP1.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Cyclopentyl-10-(trifluoromethylsulfonylamino)decanoic acid
CID 19604992
2-(Trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid
CID 19815398
trans-(1R,2R)-2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid
CID 53691906
trans-(1S,2S)-2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid
CID 66577159
2-Amino-6-methylheptanoic acid;2,2,2-trifluoroacetic acid
CID 88144027
4,6,6-Trimethyl-2-(trifluoromethylsulfanylamino)heptanoic acid
CID 174769949
7-(Trifluoromethylsulfonylamino)heptanoic acid
CID 43361479
2-Cyclohexyl-2-(trifluoromethylsulfonylamino)acetic acid
CID 54901727
2-Cyclohexyl-2-(difluoromethylsulfonylamino)acetic acid
CID 54901825
3-(Trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid
CID 63041872
3-(Difluoromethylsulfonylamino)cyclohexane-1-carboxylic acid
CID 63043294
4-[2-(Difluoromethylsulfonylamino)ethyl]heptanoic acid
CID 64344157

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(trifluoromethylsulfonylamino)heptanoic acid?
The IUPAC name of 2-methyl-6-(trifluoromethylsulfonylamino)heptanoic acid (CID 65285326) is 2-methyl-6-(trifluoromethylsulfonylamino)heptanoic acid.
What is the SMILES notation for 2-methyl-6-(trifluoromethylsulfonylamino)heptanoic acid?
The canonical SMILES for 2-methyl-6-(trifluoromethylsulfonylamino)heptanoic acid is CC(CCCC(C)C(=O)O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methyl-6-(trifluoromethylsulfonylamino)heptanoic acid?
The InChIKey is JQYFPRKPKPBXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-6(8(14)15)4-3-5-7(2)13-18(16,17)9(10,11)12/h6-7,13H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-6-(trifluoromethylsulfonylamino)heptanoic acid?
2-methyl-6-(trifluoromethylsulfonylamino)heptanoic acid has a molecular weight of 291.29 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(trifluoromethylsulfonylamino)heptanoic acid is sourced from PubChem (CID 65285326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).