4-(2-amino-1-hydroxyethyl)-2,3,5,6-tetrafluorobenzoic acid

C9H7F4NO3 — CID 117385073

IUPAC4-(2-amino-1-hydroxyethyl)-2,3,5,6-tetrafluorobenzoic acid
SMILESNCC(O)c1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C9H7F4NO3/c10-5-3(2(15)1-14)6(11)8(13)4(7(5)12)9(16)17/h2,15H,1,14H2,(H,16,17)
InChIKeyJCMLJNFLEONHGR-UHFFFAOYSA-N
MW253.15 g/mol
LogP0.93
Rot. Bonds3

About 4-(2-amino-1-hydroxyethyl)-2,3,5,6-tetrafluorobenzoic acid

4-(2-amino-1-hydroxyethyl)-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 117385073) has the molecular formula C9H7F4NO3 and a molecular weight of 253.15 g/mol. Its IUPAC name is 4-(2-amino-1-hydroxyethyl)-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name4-(2-amino-1-hydroxyethyl)-2,3,5,6-tetrafluorobenzoic acid
PubChem CID117385073
Molecular FormulaC9H7F4NO3
Molecular Weight253.15 g/mol
Exact Mass253.04
IUPAC Name4-(2-amino-1-hydroxyethyl)-2,3,5,6-tetrafluorobenzoic acid
SMILESNCC(O)c1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C9H7F4NO3/c10-5-3(2(15)1-14)6(11)8(13)4(7(5)12)9(16)17/h2,15H,1,14H2,(H,16,17)
InChIKeyJCMLJNFLEONHGR-UHFFFAOYSA-N
XLogP0.93
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1-hydroxyethyl)-2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of 4-(2-amino-1-hydroxyethyl)-2,3,5,6-tetrafluorobenzoic acid (CID 117385073) is 4-(2-amino-1-hydroxyethyl)-2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 4-(2-amino-1-hydroxyethyl)-2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 4-(2-amino-1-hydroxyethyl)-2,3,5,6-tetrafluorobenzoic acid is NCC(O)c1c(F)c(F)c(C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2-amino-1-hydroxyethyl)-2,3,5,6-tetrafluorobenzoic acid?
The InChIKey is JCMLJNFLEONHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4NO3/c10-5-3(2(15)1-14)6(11)8(13)4(7(5)12)9(16)17/h2,15H,1,14H2,(H,16,17).
What are the key properties of 4-(2-amino-1-hydroxyethyl)-2,3,5,6-tetrafluorobenzoic acid?
4-(2-amino-1-hydroxyethyl)-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 253.15 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1-hydroxyethyl)-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 117385073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).