N-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide

C12H13F2NO4 — CID 170830411

IUPACN-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1cc(F)c(C=O)c(F)c1
InChIInChI=1S/C12H13F2NO4/c1-6(17)15-4-11(18)12(19)7-2-9(13)8(5-16)10(14)3-7/h2-3,5,11-12,18-19H,4H2,1H3,(H,15,17)
InChIKeyHKLSXNUNNSRRRL-UHFFFAOYSA-N
MW273.24 g/mol
LogP0.31
Rot. Bonds5

About N-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide

N-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide (PubChem CID 170830411) has the molecular formula C12H13F2NO4 and a molecular weight of 273.24 g/mol. Its IUPAC name is N-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide
PubChem CID170830411
Molecular FormulaC12H13F2NO4
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC NameN-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1cc(F)c(C=O)c(F)c1
InChIInChI=1S/C12H13F2NO4/c1-6(17)15-4-11(18)12(19)7-2-9(13)8(5-16)10(14)3-7/h2-3,5,11-12,18-19H,4H2,1H3,(H,15,17)
InChIKeyHKLSXNUNNSRRRL-UHFFFAOYSA-N
XLogP0.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid
CID 171878028
N-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829656
N-[3-(5-fluoro-4-formyl-2-pyridinyl)-2,3-dihydroxypropyl]acetamide
CID 170830162
N-[3-(3-fluoro-4-hydrazinylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830022
N-[2,3-dihydroxy-3-(2,4,5-trifluorophenyl)propyl]acetamide
CID 170829875
N-[3-(5-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829944
N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830578
N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829480
N-(2,3-dihydroxy-3-pyrimidin-5-ylpropyl)acetamide
CID 170829458
N-[3-(4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829554
N-[3-(5-amino-2,4-difluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830125
4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170830635

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide?
The IUPAC name of N-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide (CID 170830411) is N-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide.
What is the SMILES notation for N-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide?
The canonical SMILES for N-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide is CC(=O)NCC(O)C(O)c1cc(F)c(C=O)c(F)c1.
What is the InChIKey of N-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide?
The InChIKey is HKLSXNUNNSRRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-6(17)15-4-11(18)12(19)7-2-9(13)8(5-16)10(14)3-7/h2-3,5,11-12,18-19H,4H2,1H3,(H,15,17).
What are the key properties of N-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide?
N-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide has a molecular weight of 273.24 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-difluoro-4-formylphenyl)-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 170830411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).