N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide

C13H18FNO4 — CID 171882960

IUPACN-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(CO)cc1F
InChIInChI=1S/C13H18FNO4/c1-8(17)15-5-4-12(18)13(19)10-3-2-9(7-16)6-11(10)14/h2-3,6,12-13,16,18-19H,4-5,7H2,1H3,(H,15,17)
InChIKeyXSMHVFILQIJBGH-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.24
Rot. Bonds6

About N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide

N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide (PubChem CID 171882960) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
PubChem CID171882960
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC NameN-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(CO)cc1F
InChIInChI=1S/C13H18FNO4/c1-8(17)15-5-4-12(18)13(19)10-3-2-9(7-16)6-11(10)14/h2-3,6,12-13,16,18-19H,4-5,7H2,1H3,(H,15,17)
InChIKeyXSMHVFILQIJBGH-UHFFFAOYSA-N
XLogP0.24
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-fluoro-4-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890128
N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide
CID 171882871
N-[4-(2,5-difluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882620
N-[4-[3-fluoro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882969
4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171883626
1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890126
3-amino-1-[2-fluoro-4-(hydroxymethyl)phenyl]propane-1,2-diol
CID 170827950
N-[4-(2-acetyl-5-fluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883377
N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883741
N-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl]acetamide
CID 171883561
N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884118
N-[3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butyl]acetamide
CID 171882991

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide (CID 171882960) is N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1ccc(CO)cc1F.
What is the InChIKey of N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The InChIKey is XSMHVFILQIJBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-8(17)15-5-4-12(18)13(19)10-3-2-9(7-16)6-11(10)14/h2-3,6,12-13,16,18-19H,4-5,7H2,1H3,(H,15,17).
What are the key properties of N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide has a molecular weight of 271.29 g/mol, XLogP of 0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171882960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).