N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide

C12H14F3NO3 — CID 171882871

IUPACN-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H14F3NO3/c1-6(17)16-5-4-9(18)12(19)7-2-3-8(13)11(15)10(7)14/h2-3,9,12,18-19H,4-5H2,1H3,(H,16,17)
InChIKeyGVEWADOGKLIZDO-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.02
Rot. Bonds5

About N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide

N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide (PubChem CID 171882871) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide.

Molecular Properties

Compound NameN-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide
PubChem CID171882871
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC NameN-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H14F3NO3/c1-6(17)16-5-4-9(18)12(19)7-2-3-8(13)11(15)10(7)14/h2-3,9,12,18-19H,4-5H2,1H3,(H,16,17)
InChIKeyGVEWADOGKLIZDO-UHFFFAOYSA-N
XLogP1.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,5-difluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882620
N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882960
S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
CID 170821756
N-[3-(2,3-difluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829633
N-[4-(2-acetyl-5-fluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883377
N-[4-(5-fluoro-6-methyl-2-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882758
4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171883626
N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883085
N-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl]acetamide
CID 171883561
N-[4-(2-acetylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883001
N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884118
N-[4-(3-chloro-5-fluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882627

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide?
The IUPAC name of N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide (CID 171882871) is N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide.
What is the SMILES notation for N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide?
The canonical SMILES for N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide is CC(=O)NCCC(O)C(O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide?
The InChIKey is GVEWADOGKLIZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-6(17)16-5-4-9(18)12(19)7-2-3-8(13)11(15)10(7)14/h2-3,9,12,18-19H,4-5H2,1H3,(H,16,17).
What are the key properties of N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide?
N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide has a molecular weight of 277.24 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide is sourced from PubChem (CID 171882871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).