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MSELHVDINCPAAB-UHFFFAOYSA-N

C8H14F3NOS — CID 90338985

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-ethyl-2-(ethylsulfanylmethyl)-3,3,3-trifluoropropanamide
SMILESCCNC(=O)C(CSCC)C(F)(F)F
InChIInChI=1S/C8H14F3NOS/c1-3-12-7(13)6(5-14-4-2)8(9,10)11/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyMSELHVDINCPAAB-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.05
Rot. Bonds5

About MSELHVDINCPAAB-UHFFFAOYSA-N

MSELHVDINCPAAB-UHFFFAOYSA-N (PubChem CID 90338985) has the molecular formula C8H14F3NOS and a molecular weight of 229.27 g/mol. Its IUPAC name is N-ethyl-2-(ethylsulfanylmethyl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameMSELHVDINCPAAB-UHFFFAOYSA-N
PubChem CID90338985
Molecular FormulaC8H14F3NOS
Molecular Weight229.27 g/mol
Exact Mass229.07
IUPAC NameN-ethyl-2-(ethylsulfanylmethyl)-3,3,3-trifluoropropanamide
SMILESCCNC(=O)C(CSCC)C(F)(F)F
InChIInChI=1S/C8H14F3NOS/c1-3-12-7(13)6(5-14-4-2)8(9,10)11/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyMSELHVDINCPAAB-UHFFFAOYSA-N
XLogP2.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of MSELHVDINCPAAB-UHFFFAOYSA-N?
The IUPAC name of MSELHVDINCPAAB-UHFFFAOYSA-N (CID 90338985) is N-ethyl-2-(ethylsulfanylmethyl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for MSELHVDINCPAAB-UHFFFAOYSA-N?
The canonical SMILES for MSELHVDINCPAAB-UHFFFAOYSA-N is CCNC(=O)C(CSCC)C(F)(F)F.
What is the InChIKey of MSELHVDINCPAAB-UHFFFAOYSA-N?
The InChIKey is MSELHVDINCPAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NOS/c1-3-12-7(13)6(5-14-4-2)8(9,10)11/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of MSELHVDINCPAAB-UHFFFAOYSA-N?
MSELHVDINCPAAB-UHFFFAOYSA-N has a molecular weight of 229.27 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for MSELHVDINCPAAB-UHFFFAOYSA-N is sourced from PubChem (CID 90338985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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