4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid

C9H5F4NO4 — CID 117421018

IUPAC4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid
SMILESNC(C(=O)O)c1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C9H5F4NO4/c10-3-1(7(14)9(17)18)4(11)6(13)2(5(3)12)8(15)16/h7H,14H2,(H,15,16)(H,17,18)
InChIKeyQRMHHADNKUFPJL-UHFFFAOYSA-N
MW267.13 g/mol
LogP1.03
Rot. Bonds3

About 4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid

4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 117421018) has the molecular formula C9H5F4NO4 and a molecular weight of 267.13 g/mol. Its IUPAC name is 4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid
PubChem CID117421018
Molecular FormulaC9H5F4NO4
Molecular Weight267.13 g/mol
Exact Mass267.02
IUPAC Name4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid
SMILESNC(C(=O)O)c1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C9H5F4NO4/c10-3-1(7(14)9(17)18)4(11)6(13)2(5(3)12)8(15)16/h7H,14H2,(H,15,16)(H,17,18)
InChIKeyQRMHHADNKUFPJL-UHFFFAOYSA-N
XLogP1.03
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 51.03
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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Related Compounds

(2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid
CID 66513035
2-amino-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetic acid
CID 135313699
4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid
CID 117451112
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
4-(2-amino-1-hydroxyethyl)-2,3,5,6-tetrafluorobenzoic acid
CID 117385073
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490
2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid
CID 139210770
magnesium;2,3,4,5,6-pentafluorobenzoic acid;chloride
CID 173268158
2-amino-2-(3-bromo-2,5,6-trifluorophenyl)acetic acid
CID 117115132
1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid
CID 139985877

Frequently Asked Questions

What is the IUPAC name of 4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of 4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid (CID 117421018) is 4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid is NC(C(=O)O)c1c(F)c(F)c(C(=O)O)c(F)c1F.
What is the InChIKey of 4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid?
The InChIKey is QRMHHADNKUFPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4NO4/c10-3-1(7(14)9(17)18)4(11)6(13)2(5(3)12)8(15)16/h7H,14H2,(H,15,16)(H,17,18).
What are the key properties of 4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid?
4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 267.13 g/mol, XLogP of 1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 117421018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).