1-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-2-(ethylamino)pentan-3-one

C15H21F2NO2S — CID 71154609

IUPAC1-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-2-(ethylamino)pentan-3-one
SMILESCCNC(CSCc1ccccc1OC(F)F)C(=O)CC
InChIInChI=1S/C15H21F2NO2S/c1-3-13(19)12(18-4-2)10-21-9-11-7-5-6-8-14(11)20-15(16)17/h5-8,12,15,18H,3-4,9-10H2,1-2H3
InChIKeyLMCFOVXPILAFAC-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.48
Rot. Bonds10

About 1-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-2-(ethylamino)pentan-3-one

1-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-2-(ethylamino)pentan-3-one (PubChem CID 71154609) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-2-(ethylamino)pentan-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-2-(ethylamino)pentan-3-one
PubChem CID71154609
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-2-(ethylamino)pentan-3-one
SMILESCCNC(CSCc1ccccc1OC(F)F)C(=O)CC
InChIInChI=1S/C15H21F2NO2S/c1-3-13(19)12(18-4-2)10-21-9-11-7-5-6-8-14(11)20-15(16)17/h5-8,12,15,18H,3-4,9-10H2,1-2H3
InChIKeyLMCFOVXPILAFAC-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-3-[2-(difluoromethoxy)phenyl]-2-hydroxypropanoate
CID 131742808
methyl 2-[[2-(difluoromethoxy)phenyl]methylamino]propanoate
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3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61011180
2-[2-(difluoromethoxy)phenyl]-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119439694
2-(difluoromethoxy)-N-ethylbenzamide
CID 60644731
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CID 24604318
methyl 2-[2-[2-(difluoromethoxy)phenyl]ethylidene]-3-oxopentanoate
CID 91013938
2-(difluoromethoxy)-N-(3-oxopentan-2-yl)benzamide
CID 64991633
2-[carboxymethyl-[[2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 63644790
N-[[2-(difluoromethoxy)phenyl]methyl]butan-2-amine
CID 43177333
(2R)-2-amino-N-[[2-(difluoromethoxy)phenyl]methyl]-3,3-dimethylbutanamide
CID 103929683
N-[[2-(difluoromethoxy)phenyl]methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 103702078

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-2-(ethylamino)pentan-3-one?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-2-(ethylamino)pentan-3-one (CID 71154609) is 1-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-2-(ethylamino)pentan-3-one.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-2-(ethylamino)pentan-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-2-(ethylamino)pentan-3-one is CCNC(CSCc1ccccc1OC(F)F)C(=O)CC.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-2-(ethylamino)pentan-3-one?
The InChIKey is LMCFOVXPILAFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-3-13(19)12(18-4-2)10-21-9-11-7-5-6-8-14(11)20-15(16)17/h5-8,12,15,18H,3-4,9-10H2,1-2H3.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-2-(ethylamino)pentan-3-one?
1-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-2-(ethylamino)pentan-3-one has a molecular weight of 317.40 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-2-(ethylamino)pentan-3-one is sourced from PubChem (CID 71154609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).