N-[3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-oxopropyl]-2,2,2-trifluoroacetamide

C18H22F3NO2S — CID 89079258

IUPACN-[3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-oxopropyl]-2,2,2-trifluoroacetamide
SMILESO=C(CCNC(=O)C(F)(F)F)c1cccc(SCC2CCCCC2)c1
InChIInChI=1S/C18H22F3NO2S/c19-18(20,21)17(24)22-10-9-16(23)14-7-4-8-15(11-14)25-12-13-5-2-1-3-6-13/h4,7-8,11,13H,1-3,5-6,9-10,12H2,(H,22,24)
InChIKeyNBKXZFJLOWMYTN-UHFFFAOYSA-N
MW373.44 g/mol
LogP4.61
Rot. Bonds7

About N-[3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-oxopropyl]-2,2,2-trifluoroacetamide

N-[3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-oxopropyl]-2,2,2-trifluoroacetamide (PubChem CID 89079258) has the molecular formula C18H22F3NO2S and a molecular weight of 373.44 g/mol. Its IUPAC name is N-[3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-oxopropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-oxopropyl]-2,2,2-trifluoroacetamide
PubChem CID89079258
Molecular FormulaC18H22F3NO2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC NameN-[3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-oxopropyl]-2,2,2-trifluoroacetamide
SMILESO=C(CCNC(=O)C(F)(F)F)c1cccc(SCC2CCCCC2)c1
InChIInChI=1S/C18H22F3NO2S/c19-18(20,21)17(24)22-10-9-16(23)14-7-4-8-15(11-14)25-12-13-5-2-1-3-6-13/h4,7-8,11,13H,1-3,5-6,9-10,12H2,(H,22,24)
InChIKeyNBKXZFJLOWMYTN-UHFFFAOYSA-N
XLogP4.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-oxopropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-oxopropyl]-2,2,2-trifluoroacetamide (CID 89079258) is N-[3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-oxopropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-oxopropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-oxopropyl]-2,2,2-trifluoroacetamide is O=C(CCNC(=O)C(F)(F)F)c1cccc(SCC2CCCCC2)c1.
What is the InChIKey of N-[3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-oxopropyl]-2,2,2-trifluoroacetamide?
The InChIKey is NBKXZFJLOWMYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO2S/c19-18(20,21)17(24)22-10-9-16(23)14-7-4-8-15(11-14)25-12-13-5-2-1-3-6-13/h4,7-8,11,13H,1-3,5-6,9-10,12H2,(H,22,24).
What are the key properties of N-[3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-oxopropyl]-2,2,2-trifluoroacetamide?
N-[3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-oxopropyl]-2,2,2-trifluoroacetamide has a molecular weight of 373.44 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-oxopropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 89079258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).