N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide

C14H16F3NO2S — CID 96526762

IUPACN-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide
SMILESCCS[C@@H]1CC[C@]1(O)CNC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H16F3NO2S/c1-2-21-11-3-4-14(11,20)7-18-13(19)12-9(16)5-8(15)6-10(12)17/h5-6,11,20H,2-4,7H2,1H3,(H,18,19)/t11-,14+/m1/s1
InChIKeyWDFDQTCFNIMMPT-RISCZKNCSA-N
MW319.35 g/mol
LogP2.48
Rot. Bonds5

About N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide

N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide (PubChem CID 96526762) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide.

Molecular Properties

Compound NameN-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide
PubChem CID96526762
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC NameN-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide
SMILESCCS[C@@H]1CC[C@]1(O)CNC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H16F3NO2S/c1-2-21-11-3-4-14(11,20)7-18-13(19)12-9(16)5-8(15)6-10(12)17/h5-6,11,20H,2-4,7H2,1H3,(H,18,19)/t11-,14+/m1/s1
InChIKeyWDFDQTCFNIMMPT-RISCZKNCSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide?
The IUPAC name of N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide (CID 96526762) is N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide.
What is the SMILES notation for N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide?
The canonical SMILES for N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide is CCS[C@@H]1CC[C@]1(O)CNC(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide?
The InChIKey is WDFDQTCFNIMMPT-RISCZKNCSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c1-2-21-11-3-4-14(11,20)7-18-13(19)12-9(16)5-8(15)6-10(12)17/h5-6,11,20H,2-4,7H2,1H3,(H,18,19)/t11-,14+/m1/s1.
What are the key properties of N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide?
N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide has a molecular weight of 319.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide is sourced from PubChem (CID 96526762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).