4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid

C12H13F2NO5 — CID 170830635

IUPAC4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
SMILESCC(=O)NCC(O)C(O)c1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C12H13F2NO5/c1-5(16)15-4-10(17)11(18)6-2-9(14)7(12(19)20)3-8(6)13/h2-3,10-11,17-18H,4H2,1H3,(H,15,16)(H,19,20)
InChIKeySVFRUBUUWSKYBO-UHFFFAOYSA-N
MW289.23 g/mol
LogP0.19
Rot. Bonds5

About 4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid

4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid (PubChem CID 170830635) has the molecular formula C12H13F2NO5 and a molecular weight of 289.23 g/mol. Its IUPAC name is 4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
PubChem CID170830635
Molecular FormulaC12H13F2NO5
Molecular Weight289.23 g/mol
Exact Mass289.08
IUPAC Name4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
SMILESCC(=O)NCC(O)C(O)c1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C12H13F2NO5/c1-5(16)15-4-10(17)11(18)6-2-9(14)7(12(19)20)3-8(6)13/h2-3,10-11,17-18H,4H2,1H3,(H,15,16)(H,19,20)
InChIKeySVFRUBUUWSKYBO-UHFFFAOYSA-N
XLogP0.19
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
CID 170830634
4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171883626
N-[2,3-dihydroxy-3-(2,4,5-trifluorophenyl)propyl]acetamide
CID 170829875
5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid
CID 170830723
N-[3-(5-amino-2,4-difluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830125
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170822511
3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170830326
N-[3-(2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829935
4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171894377
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
N-[3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830542
N-[3-(2-bromo-5-fluoro-4-pyridinyl)-2,3-dihydroxypropyl]acetamide
CID 170831474

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid?
The IUPAC name of 4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid (CID 170830635) is 4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid?
The canonical SMILES for 4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid is CC(=O)NCC(O)C(O)c1cc(F)c(C(=O)O)cc1F.
What is the InChIKey of 4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid?
The InChIKey is SVFRUBUUWSKYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO5/c1-5(16)15-4-10(17)11(18)6-2-9(14)7(12(19)20)3-8(6)13/h2-3,10-11,17-18H,4H2,1H3,(H,15,16)(H,19,20).
What are the key properties of 4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid?
4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid has a molecular weight of 289.23 g/mol, XLogP of 0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid is sourced from PubChem (CID 170830635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).