2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide

C12H13F4NOS — CID 107033370

IUPAC2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide
SMILESO=C(NCCCCC(F)(F)F)c1cc(S)ccc1F
InChIInChI=1S/C12H13F4NOS/c13-10-4-3-8(19)7-9(10)11(18)17-6-2-1-5-12(14,15)16/h3-4,7,19H,1-2,5-6H2,(H,17,18)
InChIKeyBQWUMFDJOLYQMR-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.58
Rot. Bonds5

About 2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide

2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide (PubChem CID 107033370) has the molecular formula C12H13F4NOS and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide
PubChem CID107033370
Molecular FormulaC12H13F4NOS
Molecular Weight295.30 g/mol
Exact Mass295.07
IUPAC Name2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide
SMILESO=C(NCCCCC(F)(F)F)c1cc(S)ccc1F
InChIInChI=1S/C12H13F4NOS/c13-10-4-3-8(19)7-9(10)11(18)17-6-2-1-5-12(14,15)16/h3-4,7,19H,1-2,5-6H2,(H,17,18)
InChIKeyBQWUMFDJOLYQMR-UHFFFAOYSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(3-hydroxypropyl)-5-sulfanylbenzamide
CID 107028407
2-fluoro-N-hexyl-5-sulfanylbenzamide
CID 107030493
2-fluoro-N-(5,5,5-trifluoropentyl)benzamide
CID 113322083
2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide
CID 114129326
N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034092
2-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 103839346
2-fluoro-N-[3-[methyl(propan-2-yl)amino]propyl]-5-sulfanylbenzamide
CID 106040669
N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034079
3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide
CID 103839347
5-amino-2-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide
CID 115514877
4-fluoro-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
CID 65397043
2,5-dibromo-N-(5,5,5-trifluoropentyl)thiophene-3-carboxamide
CID 103839434

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide?
The IUPAC name of 2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide (CID 107033370) is 2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide.
What is the SMILES notation for 2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide?
The canonical SMILES for 2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide is O=C(NCCCCC(F)(F)F)c1cc(S)ccc1F.
What is the InChIKey of 2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide?
The InChIKey is BQWUMFDJOLYQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NOS/c13-10-4-3-8(19)7-9(10)11(18)17-6-2-1-5-12(14,15)16/h3-4,7,19H,1-2,5-6H2,(H,17,18).
What are the key properties of 2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide?
2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide has a molecular weight of 295.30 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide is sourced from PubChem (CID 107033370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).