4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid

C10H11ClFNO4 — CID 170828597

IUPAC4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
SMILESNCC(O)C(O)c1cc(Cl)c(C(=O)O)cc1F
InChIInChI=1S/C10H11ClFNO4/c11-6-1-5(9(15)8(14)3-13)7(12)2-4(6)10(16)17/h1-2,8-9,14-15H,3,13H2,(H,16,17)
InChIKeyBUTLEUMMGWRKPK-UHFFFAOYSA-N
MW263.65 g/mol
LogP0.53
Rot. Bonds4

About 4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid

4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid (PubChem CID 170828597) has the molecular formula C10H11ClFNO4 and a molecular weight of 263.65 g/mol. Its IUPAC name is 4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
PubChem CID170828597
Molecular FormulaC10H11ClFNO4
Molecular Weight263.65 g/mol
Exact Mass263.04
IUPAC Name4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
SMILESNCC(O)C(O)c1cc(Cl)c(C(=O)O)cc1F
InChIInChI=1S/C10H11ClFNO4/c11-6-1-5(9(15)8(14)3-13)7(12)2-4(6)10(16)17/h1-2,8-9,14-15H,3,13H2,(H,16,17)
InChIKeyBUTLEUMMGWRKPK-UHFFFAOYSA-N
XLogP0.53
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.65
LogP ≤ 50.53
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-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171894377
3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid
CID 170828286
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
CID 170828561
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid
CID 171860563
3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol
CID 170828108
3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol
CID 170828712
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170822511
4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170830635

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid?
The IUPAC name of 4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid (CID 170828597) is 4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid.
What is the SMILES notation for 4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid?
The canonical SMILES for 4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid is NCC(O)C(O)c1cc(Cl)c(C(=O)O)cc1F.
What is the InChIKey of 4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid?
The InChIKey is BUTLEUMMGWRKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO4/c11-6-1-5(9(15)8(14)3-13)7(12)2-4(6)10(16)17/h1-2,8-9,14-15H,3,13H2,(H,16,17).
What are the key properties of 4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid?
4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid has a molecular weight of 263.65 g/mol, XLogP of 0.53, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid is sourced from PubChem (CID 170828597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).