2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide

C13H14F3NOS — CID 86816211

IUPAC2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide
SMILESCSC1CCC(NC(=O)c2c(F)ccc(F)c2F)C1
InChIInChI=1S/C13H14F3NOS/c1-19-8-3-2-7(6-8)17-13(18)11-9(14)4-5-10(15)12(11)16/h4-5,7-8H,2-3,6H2,1H3,(H,17,18)
InChIKeyXHJHSLWTRCAELC-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.12
Rot. Bonds3

About 2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide

2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide (PubChem CID 86816211) has the molecular formula C13H14F3NOS and a molecular weight of 289.32 g/mol. Its IUPAC name is 2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide.

Molecular Properties

Compound Name2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide
PubChem CID86816211
Molecular FormulaC13H14F3NOS
Molecular Weight289.32 g/mol
Exact Mass289.07
IUPAC Name2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide
SMILESCSC1CCC(NC(=O)c2c(F)ccc(F)c2F)C1
InChIInChI=1S/C13H14F3NOS/c1-19-8-3-2-7(6-8)17-13(18)11-9(14)4-5-10(15)12(11)16/h4-5,7-8H,2-3,6H2,1H3,(H,17,18)
InChIKeyXHJHSLWTRCAELC-UHFFFAOYSA-N
XLogP3.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,3,6-trifluoro-N-[(1R,3S)-3-methylsulfanylcyclopentyl]benzamide
CID 99616260
cis-(1R,3S)-3-[(2,6-difluoro-3-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321294
4-(aminomethyl)-N-(3-methylsulfanylcyclopentyl)benzamide
CID 103797799
4-chloro-N-(3-methylsulfanylcyclopentyl)pyridine-2-carboxamide
CID 103708467
3-iodo-N-(3-methylsulfanylcyclopentyl)benzamide
CID 103708502
2-amino-5-methyl-N-(3-methylsulfanylcyclopentyl)benzamide
CID 114122249
3-hydroxy-N-(3-methylsulfanylcyclopentyl)pyridine-4-carboxamide
CID 103762366
2-amino-N-[(1S,3S)-3-methylsulfanylcyclopentyl]-5-(trifluoromethyl)benzamide
CID 99815703
3-chloro-4-iodo-N-(3-methylsulfanylcyclopentyl)benzamide
CID 103737055
3-amino-N-(3,5-dimethylcyclohexyl)-2,6-difluorobenzamide
CID 79773246
2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid
CID 104768128
2-hydrazinyl-4-methyl-N-(3-methylsulfanylcyclopentyl)benzamide
CID 114124028

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide?
The IUPAC name of 2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide (CID 86816211) is 2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide.
What is the SMILES notation for 2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide?
The canonical SMILES for 2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide is CSC1CCC(NC(=O)c2c(F)ccc(F)c2F)C1.
What is the InChIKey of 2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide?
The InChIKey is XHJHSLWTRCAELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NOS/c1-19-8-3-2-7(6-8)17-13(18)11-9(14)4-5-10(15)12(11)16/h4-5,7-8H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide?
2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide has a molecular weight of 289.32 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-N-(3-methylsulfanylcyclopentyl)benzamide is sourced from PubChem (CID 86816211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).