2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide

C11H19F3N2OS — CID 103368642

IUPAC2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN(CCO)C1CCCC1)C(F)(F)F
InChIInChI=1S/C11H19F3N2OS/c12-11(13,14)9(10(15)18)7-16(5-6-17)8-3-1-2-4-8/h8-9,17H,1-7H2,(H2,15,18)
InChIKeyZZFMLRFPZXIWFG-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.69
Rot. Bonds6

About 2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide

2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368642) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is 2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368642
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN(CCO)C1CCCC1)C(F)(F)F
InChIInChI=1S/C11H19F3N2OS/c12-11(13,14)9(10(15)18)7-16(5-6-17)8-3-1-2-4-8/h8-9,17H,1-7H2,(H2,15,18)
InChIKeyZZFMLRFPZXIWFG-UHFFFAOYSA-N
XLogP1.69
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide (CID 103368642) is 2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide is NC(=S)C(CN(CCO)C1CCCC1)C(F)(F)F.
What is the InChIKey of 2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is ZZFMLRFPZXIWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c12-11(13,14)9(10(15)18)7-16(5-6-17)8-3-1-2-4-8/h8-9,17H,1-7H2,(H2,15,18).
What are the key properties of 2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide?
2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 284.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).