1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine

C14H21F2NO3S — CID 79882804

IUPAC1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)c(OCCCS(C)(=O)=O)c(F)c1
InChIInChI=1S/C14H21F2NO3S/c1-3-11(17)7-10-8-12(15)14(13(16)9-10)20-5-4-6-21(2,18)19/h8-9,11H,3-7,17H2,1-2H3
InChIKeyWMIUKLPMCGXFSK-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.06
Rot. Bonds8

About 1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine

1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine (PubChem CID 79882804) has the molecular formula C14H21F2NO3S and a molecular weight of 321.39 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
PubChem CID79882804
Molecular FormulaC14H21F2NO3S
Molecular Weight321.39 g/mol
Exact Mass321.12
IUPAC Name1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)c(OCCCS(C)(=O)=O)c(F)c1
InChIInChI=1S/C14H21F2NO3S/c1-3-11(17)7-10-8-12(15)14(13(16)9-10)20-5-4-6-21(2,18)19/h8-9,11H,3-7,17H2,1-2H3
InChIKeyWMIUKLPMCGXFSK-UHFFFAOYSA-N
XLogP2.06
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine
CID 79888080
1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
CID 60915943
1-[4-(2-ethoxyethoxy)-3,5-difluorophenyl]butan-2-amine
CID 79887772
1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine
CID 63835376
1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 115962988
1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
CID 60916224
1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine
CID 79887693
1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine
CID 79887773
1-(4-butan-2-yloxy-3,5-difluorophenyl)butan-2-amine
CID 79887538
1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine
CID 170890061
5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene
CID 79888367
1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine
CID 107693431

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine (CID 79882804) is 1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine is CCC(N)Cc1cc(F)c(OCCCS(C)(=O)=O)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine?
The InChIKey is WMIUKLPMCGXFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3S/c1-3-11(17)7-10-8-12(15)14(13(16)9-10)20-5-4-6-21(2,18)19/h8-9,11H,3-7,17H2,1-2H3.
What are the key properties of 1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine?
1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine has a molecular weight of 321.39 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine is sourced from PubChem (CID 79882804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).