2-fluoro-N-hexyl-5-sulfanylbenzamide

C13H18FNOS — CID 107030493

IUPAC2-fluoro-N-hexyl-5-sulfanylbenzamide
SMILESCCCCCCNC(=O)c1cc(S)ccc1F
InChIInChI=1S/C13H18FNOS/c1-2-3-4-5-8-15-13(16)11-9-10(17)6-7-12(11)14/h6-7,9,17H,2-5,8H2,1H3,(H,15,16)
InChIKeyYHMLQYGRAWMPOB-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.42
Rot. Bonds6

About 2-fluoro-N-hexyl-5-sulfanylbenzamide

2-fluoro-N-hexyl-5-sulfanylbenzamide (PubChem CID 107030493) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-fluoro-N-hexyl-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-hexyl-5-sulfanylbenzamide
PubChem CID107030493
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name2-fluoro-N-hexyl-5-sulfanylbenzamide
SMILESCCCCCCNC(=O)c1cc(S)ccc1F
InChIInChI=1S/C13H18FNOS/c1-2-3-4-5-8-15-13(16)11-9-10(17)6-7-12(11)14/h6-7,9,17H,2-5,8H2,1H3,(H,15,16)
InChIKeyYHMLQYGRAWMPOB-UHFFFAOYSA-N
XLogP3.42
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.42
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

5-chloro-2-fluoro-N-octylbenzamide
CID 113337139
2,5-difluoro-N-undecylbenzamide
CID 91717430
2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide
CID 114129326
2-fluoro-N-(3-hydroxypropyl)-5-sulfanylbenzamide
CID 107028407
5-amino-2-fluoro-N-hexylbenzamide
CID 61113619
2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide
CID 107033370
5-acetamido-2-fluoro-N-nonylbenzamide
CID 60568638
N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034092
2-fluoro-N-[3-[methyl(propan-2-yl)amino]propyl]-5-sulfanylbenzamide
CID 106040669
N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034079
5-amino-N-butyl-2-fluorobenzamide
CID 43510823
2,3-difluoro-N-pentylbenzamide
CID 62649821

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-hexyl-5-sulfanylbenzamide?
The IUPAC name of 2-fluoro-N-hexyl-5-sulfanylbenzamide (CID 107030493) is 2-fluoro-N-hexyl-5-sulfanylbenzamide.
What is the SMILES notation for 2-fluoro-N-hexyl-5-sulfanylbenzamide?
The canonical SMILES for 2-fluoro-N-hexyl-5-sulfanylbenzamide is CCCCCCNC(=O)c1cc(S)ccc1F.
What is the InChIKey of 2-fluoro-N-hexyl-5-sulfanylbenzamide?
The InChIKey is YHMLQYGRAWMPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-2-3-4-5-8-15-13(16)11-9-10(17)6-7-12(11)14/h6-7,9,17H,2-5,8H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-N-hexyl-5-sulfanylbenzamide?
2-fluoro-N-hexyl-5-sulfanylbenzamide has a molecular weight of 255.36 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-hexyl-5-sulfanylbenzamide is sourced from PubChem (CID 107030493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).