methyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate

C14H18F3NO4S — CID 60597269

IUPACmethyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate
SMILESCOC(=O)CCCCCNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H18F3NO4S/c1-22-13(19)9-3-2-6-10-18-11-7-4-5-8-12(11)23(20,21)14(15,16)17/h4-5,7-8,18H,2-3,6,9-10H2,1H3
InChIKeyUJGKCCFYNUTRSS-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.13
Rot. Bonds8

About methyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate

methyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate (PubChem CID 60597269) has the molecular formula C14H18F3NO4S and a molecular weight of 353.36 g/mol. Its IUPAC name is methyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate
PubChem CID60597269
Molecular FormulaC14H18F3NO4S
Molecular Weight353.36 g/mol
Exact Mass353.09
IUPAC Namemethyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate
SMILESCOC(=O)CCCCCNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H18F3NO4S/c1-22-13(19)9-3-2-6-10-18-11-7-4-5-8-12(11)23(20,21)14(15,16)17/h4-5,7-8,18H,2-3,6,9-10H2,1H3
InChIKeyUJGKCCFYNUTRSS-UHFFFAOYSA-N
XLogP3.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(trifluoromethylsulfonyl)anilino]propanamide
CID 43553664
methyl 4-(2-fluoroanilino)butanoate
CID 43377911
2-[2-(trifluoromethylsulfonyl)anilino]ethyl carbamate
CID 83205222
2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine
CID 106155437
methyl 6-(2,3,4-trifluoroanilino)hexanoate
CID 82538898
methyl 6-(3-chloro-2-methylanilino)hexanoate
CID 82538903
N-(3-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 65028628
methyl 6-(2,5-difluoroanilino)hexanoate
CID 82538918
methyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate
CID 67542130
N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline
CID 65027421
(2S)-1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 93044584
1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 43427898

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate?
The IUPAC name of methyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate (CID 60597269) is methyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate.
What is the SMILES notation for methyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate?
The canonical SMILES for methyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate is COC(=O)CCCCCNc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate?
The InChIKey is UJGKCCFYNUTRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO4S/c1-22-13(19)9-3-2-6-10-18-11-7-4-5-8-12(11)23(20,21)14(15,16)17/h4-5,7-8,18H,2-3,6,9-10H2,1H3.
What are the key properties of methyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate?
methyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate has a molecular weight of 353.36 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate is sourced from PubChem (CID 60597269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).