4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride

C12H17ClF2N2O2S — CID 120591461

IUPAC4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride
SMILESCOC(CN)CC(=O)Nc1cccc(SC(F)F)c1.Cl
InChIInChI=1S/C12H16F2N2O2S.ClH/c1-18-9(7-15)6-11(17)16-8-3-2-4-10(5-8)19-12(13)14;/h2-5,9,12H,6-7,15H2,1H3,(H,16,17);1H
InChIKeyVICUBTPPBVUHOX-UHFFFAOYSA-N
MW326.80 g/mol
LogP2.73
Rot. Bonds7

About 4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride

4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride (PubChem CID 120591461) has the molecular formula C12H17ClF2N2O2S and a molecular weight of 326.80 g/mol. Its IUPAC name is 4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride
PubChem CID120591461
Molecular FormulaC12H17ClF2N2O2S
Molecular Weight326.80 g/mol
Exact Mass326.07
IUPAC Name4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride
SMILESCOC(CN)CC(=O)Nc1cccc(SC(F)F)c1.Cl
InChIInChI=1S/C12H16F2N2O2S.ClH/c1-18-9(7-15)6-11(17)16-8-3-2-4-10(5-8)19-12(13)14;/h2-5,9,12H,6-7,15H2,1H3,(H,16,17);1H
InChIKeyVICUBTPPBVUHOX-UHFFFAOYSA-N
XLogP2.73
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide
CID 120591462
3-amino-N-[3-(difluoromethylsulfanyl)phenyl]propanamide
CID 119315962
4-amino-3-methoxy-N-(3-methoxyphenyl)butanamide;hydrochloride
CID 120586371
4-amino-N-(3-chlorophenyl)-3-methoxybutanamide;hydrochloride
CID 120586386
4-amino-3-methoxy-N-(3-methylphenyl)butanamide
CID 103154212
4-amino-3-methoxy-N-[3-(propanoylamino)phenyl]butanamide
CID 103155505
N-[3-(difluoromethylsulfanyl)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119770523
4-amino-N-[3-(difluoromethylsulfanyl)phenyl]butanamide
CID 119315980
N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride
CID 119770513
N-[3-(difluoromethylsulfanyl)phenyl]acetamide
CID 4963031
4-amino-3-methoxy-N-[3-(2-methoxyethoxy)phenyl]butanamide
CID 103154927
4-amino-3-methoxy-N-(4-methylsulfanylphenyl)butanamide;hydrochloride
CID 120587425

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride?
The IUPAC name of 4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride (CID 120591461) is 4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride?
The canonical SMILES for 4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride is COC(CN)CC(=O)Nc1cccc(SC(F)F)c1.Cl.
What is the InChIKey of 4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride?
The InChIKey is VICUBTPPBVUHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S.ClH/c1-18-9(7-15)6-11(17)16-8-3-2-4-10(5-8)19-12(13)14;/h2-5,9,12H,6-7,15H2,1H3,(H,16,17);1H.
What are the key properties of 4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride?
4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride has a molecular weight of 326.80 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-(difluoromethylsulfanyl)phenyl]-3-methoxybutanamide;hydrochloride is sourced from PubChem (CID 120591461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).