2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid

C11H13F2NO4 — CID 168595696

IUPAC2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(NCC(O)CO)c(F)c1F
InChIInChI=1S/C11H13F2NO4/c12-10-6(3-9(17)18)1-2-8(11(10)13)14-4-7(16)5-15/h1-2,7,14-16H,3-5H2,(H,17,18)
InChIKeyOJMUOUMRWDZNSQ-UHFFFAOYSA-N
MW261.22 g/mol
LogP0.36
Rot. Bonds6

About 2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid

2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid (PubChem CID 168595696) has the molecular formula C11H13F2NO4 and a molecular weight of 261.22 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid
PubChem CID168595696
Molecular FormulaC11H13F2NO4
Molecular Weight261.22 g/mol
Exact Mass261.08
IUPAC Name2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(NCC(O)CO)c(F)c1F
InChIInChI=1S/C11H13F2NO4/c12-10-6(3-9(17)18)1-2-8(11(10)13)14-4-7(16)5-15/h1-2,7,14-16H,3-5H2,(H,17,18)
InChIKeyOJMUOUMRWDZNSQ-UHFFFAOYSA-N
XLogP0.36
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168593535
2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid
CID 82095820
(2S)-3-(3-chloro-2-fluoroanilino)propane-1,2-diol
CID 61143077
3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]propane-1,2-diol
CID 168594579
3-(4-bromo-2-fluoroanilino)propane-1,2-diol
CID 76891707
methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate
CID 168594543
2-(2,3-dihydroxypropylamino)-6-fluorobenzamide
CID 168593553
methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate
CID 168594161
3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol
CID 168594510
(2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol
CID 81292963
N-[2-(2,3-dihydroxypropylamino)phenyl]acetamide
CID 168596792
3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol
CID 168594947

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid?
The IUPAC name of 2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid (CID 168595696) is 2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid?
The canonical SMILES for 2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid is O=C(O)Cc1ccc(NCC(O)CO)c(F)c1F.
What is the InChIKey of 2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid?
The InChIKey is OJMUOUMRWDZNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4/c12-10-6(3-9(17)18)1-2-8(11(10)13)14-4-7(16)5-15/h1-2,7,14-16H,3-5H2,(H,17,18).
What are the key properties of 2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid?
2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid has a molecular weight of 261.22 g/mol, XLogP of 0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid is sourced from PubChem (CID 168595696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).