2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate

C16H26F3NO2S — CID 129082408

IUPAC2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate
SMILESCC(COC(=O)CCC1CC2CCCC(C2)C1)NSC(F)(F)F
InChIInChI=1S/C16H26F3NO2S/c1-11(20-23-16(17,18)19)10-22-15(21)6-5-14-8-12-3-2-4-13(7-12)9-14/h11-14,20H,2-10H2,1H3
InChIKeyWHNFAYBHPTZGJK-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.67
Rot. Bonds7

About 2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate

2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate (PubChem CID 129082408) has the molecular formula C16H26F3NO2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate.

Molecular Properties

Compound Name2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate
PubChem CID129082408
Molecular FormulaC16H26F3NO2S
Molecular Weight353.45 g/mol
Exact Mass353.16
IUPAC Name2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate
SMILESCC(COC(=O)CCC1CC2CCCC(C2)C1)NSC(F)(F)F
InChIInChI=1S/C16H26F3NO2S/c1-11(20-23-16(17,18)19)10-22-15(21)6-5-14-8-12-3-2-4-13(7-12)9-14/h11-14,20H,2-10H2,1H3
InChIKeyWHNFAYBHPTZGJK-UHFFFAOYSA-N
XLogP4.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

(5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate
CID 146948820
3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid
CID 148605201
3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 170265418
2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid
CID 162607525
2-(1-methoxyethoxy)ethyl 3-cyclopentylpropanoate
CID 20729083
1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
CID 91704743
[2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate
CID 169057635
2-cyclopropylethyl 3-(propan-2-ylamino)propanoate
CID 106202501
2-ethylhexyl 3-cyclopentylpropanoate
CID 543877
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 8580413
propyl 3-cyclopentylpropanoate
CID 43389546
[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate
CID 167032177

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate?
The IUPAC name of 2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate (CID 129082408) is 2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate.
What is the SMILES notation for 2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate?
The canonical SMILES for 2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate is CC(COC(=O)CCC1CC2CCCC(C2)C1)NSC(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate?
The InChIKey is WHNFAYBHPTZGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NO2S/c1-11(20-23-16(17,18)19)10-22-15(21)6-5-14-8-12-3-2-4-13(7-12)9-14/h11-14,20H,2-10H2,1H3.
What are the key properties of 2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate?
2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate has a molecular weight of 353.45 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate is sourced from PubChem (CID 129082408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).