3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid

C10H9F4NO3 — CID 107645191

IUPAC3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid
SMILESCOCC(Nc1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C10H9F4NO3/c1-18-3-6(10(16)17)15-9-7(13)4(11)2-5(12)8(9)14/h2,6,15H,3H2,1H3,(H,16,17)
InChIKeyKACAPEOSTUZSDQ-UHFFFAOYSA-N
MW267.18 g/mol
LogP1.75
Rot. Bonds5

About 3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid

3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid (PubChem CID 107645191) has the molecular formula C10H9F4NO3 and a molecular weight of 267.18 g/mol. Its IUPAC name is 3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid
PubChem CID107645191
Molecular FormulaC10H9F4NO3
Molecular Weight267.18 g/mol
Exact Mass267.05
IUPAC Name3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid
SMILESCOCC(Nc1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C10H9F4NO3/c1-18-3-6(10(16)17)15-9-7(13)4(11)2-5(12)8(9)14/h2,6,15H,3H2,1H3,(H,16,17)
InChIKeyKACAPEOSTUZSDQ-UHFFFAOYSA-N
XLogP1.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-4-methylanilino)-3-methoxypropanoic acid
CID 103236307
2-[(4-bromo-2,6-difluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81080994
2-(4-acetylanilino)-3-methoxypropanoic acid
CID 112518179
2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078775
2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid
CID 81078496
2-(4-carbamoyl-2-chloroanilino)-3-methoxypropanoic acid
CID 81078412
N-pentan-3-yl-2-(2,3,5,6-tetrafluoroanilino)propanamide
CID 107644238
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid
CID 90981057
2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265
3-methoxy-2-[2-(2-methoxyethyl)anilino]propanoic acid
CID 103268791
2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid
CID 107584256
3-methoxy-2-(4-phenylanilino)propanoic acid
CID 103230384

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid?
The IUPAC name of 3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid (CID 107645191) is 3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid?
The canonical SMILES for 3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid is COCC(Nc1c(F)c(F)cc(F)c1F)C(=O)O.
What is the InChIKey of 3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid?
The InChIKey is KACAPEOSTUZSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO3/c1-18-3-6(10(16)17)15-9-7(13)4(11)2-5(12)8(9)14/h2,6,15H,3H2,1H3,(H,16,17).
What are the key properties of 3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid?
3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid has a molecular weight of 267.18 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(2,3,5,6-tetrafluoroanilino)propanoic acid is sourced from PubChem (CID 107645191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).