methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate

C11H13ClFNO4 — CID 168594161

IUPACmethyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate
SMILESCOC(=O)c1c(F)ccc(NCC(O)CO)c1Cl
InChIInChI=1S/C11H13ClFNO4/c1-18-11(17)9-7(13)2-3-8(10(9)12)14-4-6(16)5-15/h2-3,6,14-16H,4-5H2,1H3
InChIKeyKQNRPRVJVSMTKN-UHFFFAOYSA-N
MW277.68 g/mol
LogP1.03
Rot. Bonds5

About methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate

methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate (PubChem CID 168594161) has the molecular formula C11H13ClFNO4 and a molecular weight of 277.68 g/mol. Its IUPAC name is methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate
PubChem CID168594161
Molecular FormulaC11H13ClFNO4
Molecular Weight277.68 g/mol
Exact Mass277.05
IUPAC Namemethyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate
SMILESCOC(=O)c1c(F)ccc(NCC(O)CO)c1Cl
InChIInChI=1S/C11H13ClFNO4/c1-18-11(17)9-7(13)2-3-8(10(9)12)14-4-6(16)5-15/h2-3,6,14-16H,4-5H2,1H3
InChIKeyKQNRPRVJVSMTKN-UHFFFAOYSA-N
XLogP1.03
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.68
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate
CID 168594543
3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol
CID 168594510
methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate
CID 168594828
methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate
CID 168597515
1-chloro-3-(2-chloro-4-fluoro-3-methylanilino)propan-2-ol
CID 168640198
2-(2,3-dihydroxypropylamino)-6-fluorobenzamide
CID 168593553
5-chloro-2-(2,3-dihydroxypropylamino)benzamide
CID 168593745
5-chloro-2-(2,3-dihydroxypropylamino)-N,N-dimethylbenzamide
CID 168597106
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol
CID 168596172
methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate
CID 168597109
methyl 2-chloro-6-fluoro-3-formylbenzoate
CID 46941354

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate?
The IUPAC name of methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate (CID 168594161) is methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate.
What is the SMILES notation for methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate?
The canonical SMILES for methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate is COC(=O)c1c(F)ccc(NCC(O)CO)c1Cl.
What is the InChIKey of methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate?
The InChIKey is KQNRPRVJVSMTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO4/c1-18-11(17)9-7(13)2-3-8(10(9)12)14-4-6(16)5-15/h2-3,6,14-16H,4-5H2,1H3.
What are the key properties of methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate?
methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate has a molecular weight of 277.68 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate is sourced from PubChem (CID 168594161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).