2-(3-chloro-4-fluoro-N-methylanilino)acetic acid

C9H9ClFNO2 — CID 82113980

IUPAC2-(3-chloro-4-fluoro-N-methylanilino)acetic acid
SMILESCN(CC(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFNO2/c1-12(5-9(13)14)6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3,(H,13,14)
InChIKeySJQRLIXBFZGWGJ-UHFFFAOYSA-N
MW217.63 g/mol
LogP2.00
Rot. Bonds3

About 2-(3-chloro-4-fluoro-N-methylanilino)acetic acid

2-(3-chloro-4-fluoro-N-methylanilino)acetic acid (PubChem CID 82113980) has the molecular formula C9H9ClFNO2 and a molecular weight of 217.63 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylanilino)acetic acid
PubChem CID82113980
Molecular FormulaC9H9ClFNO2
Molecular Weight217.63 g/mol
Exact Mass217.03
IUPAC Name2-(3-chloro-4-fluoro-N-methylanilino)acetic acid
SMILESCN(CC(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFNO2/c1-12(5-9(13)14)6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3,(H,13,14)
InChIKeySJQRLIXBFZGWGJ-UHFFFAOYSA-N
XLogP2.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-methylanilino)acetic acid?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylanilino)acetic acid (CID 82113980) is 2-(3-chloro-4-fluoro-N-methylanilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylanilino)acetic acid?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylanilino)acetic acid is CN(CC(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylanilino)acetic acid?
The InChIKey is SJQRLIXBFZGWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO2/c1-12(5-9(13)14)6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of 2-(3-chloro-4-fluoro-N-methylanilino)acetic acid?
2-(3-chloro-4-fluoro-N-methylanilino)acetic acid has a molecular weight of 217.63 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylanilino)acetic acid is sourced from PubChem (CID 82113980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).