N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide

C13H16F3NO3S — CID 171883576

IUPACN-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3S/c1-8(18)17-6-5-11(19)12(20)9-3-2-4-10(7-9)21-13(14,15)16/h2-4,7,11-12,19-20H,5-6H2,1H3,(H,17,18)
InChIKeyAUTAKOKCPDAHKF-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.22
Rot. Bonds6

About N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide

N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide (PubChem CID 171883576) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide.

Molecular Properties

Compound NameN-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide
PubChem CID171883576
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC NameN-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3S/c1-8(18)17-6-5-11(19)12(20)9-3-2-4-10(7-9)21-13(14,15)16/h2-4,7,11-12,19-20H,5-6H2,1H3,(H,17,18)
InChIKeyAUTAKOKCPDAHKF-UHFFFAOYSA-N
XLogP2.22
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide 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

N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882893
N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171884117
N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide
CID 171882570
4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol
CID 171879992
N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882773
N-[3,4-dihydroxy-4-(3-propanoylphenyl)butyl]acetamide
CID 171883380
N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883105
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
4-(methylamino)-1-[4-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol
CID 171890749
N-[3,4-dihydroxy-4-(3-pyrrolidin-1-ylphenyl)butyl]acetamide
CID 171883824
N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883930
N-[4-(2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882533

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide?
The IUPAC name of N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide (CID 171883576) is N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide.
What is the SMILES notation for N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide?
The canonical SMILES for N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide is CC(=O)NCCC(O)C(O)c1cccc(SC(F)(F)F)c1.
What is the InChIKey of N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide?
The InChIKey is AUTAKOKCPDAHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-8(18)17-6-5-11(19)12(20)9-3-2-4-10(7-9)21-13(14,15)16/h2-4,7,11-12,19-20H,5-6H2,1H3,(H,17,18).
What are the key properties of N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide?
N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide has a molecular weight of 323.34 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide is sourced from PubChem (CID 171883576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).