2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide

C12H12F5NO2S — CID 106306029

IUPAC2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSCCCO)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO2S/c13-7-6(8(14)10(16)11(17)9(7)15)12(20)18-2-5-21-4-1-3-19/h19H,1-5H2,(H,18,20)
InChIKeyMSPRELKNFCQPAM-UHFFFAOYSA-N
MW329.29 g/mol
LogP2.23
Rot. Bonds7

About 2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide

2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide (PubChem CID 106306029) has the molecular formula C12H12F5NO2S and a molecular weight of 329.29 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
PubChem CID106306029
Molecular FormulaC12H12F5NO2S
Molecular Weight329.29 g/mol
Exact Mass329.05
IUPAC Name2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSCCCO)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO2S/c13-7-6(8(14)10(16)11(17)9(7)15)12(20)18-2-5-21-4-1-3-19/h19H,1-5H2,(H,18,20)
InChIKeyMSPRELKNFCQPAM-UHFFFAOYSA-N
XLogP2.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767454
3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800743
4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800654
2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,6-dimethylpyridine-3-carboxamide
CID 110027864
N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide
CID 103800655
N-[3-(dimethylamino)propyl]-2,3,4,5,6-pentafluorobenzamide
CID 4207479
2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide
CID 106305789
2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800613
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylpropanamide
CID 103767304
1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide
CID 114171220
4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 113264624
4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 103767831

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide (CID 106306029) is 2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide is O=C(NCCSCCCO)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The InChIKey is MSPRELKNFCQPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO2S/c13-7-6(8(14)10(16)11(17)9(7)15)12(20)18-2-5-21-4-1-3-19/h19H,1-5H2,(H,18,20).
What are the key properties of 2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide has a molecular weight of 329.29 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 106306029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).