2-[2-(carboxymethyl)phenyl]-3,3,3-trifluoropropanoic acid

C11H9F3O4 — CID 161438422

IUPAC2-[2-(carboxymethyl)phenyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)Cc1ccccc1C(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H9F3O4/c12-11(13,14)9(10(17)18)7-4-2-1-3-6(7)5-8(15)16/h1-4,9H,5H2,(H,15,16)(H,17,18)
InChIKeyVJDXDLVBDNOJGQ-UHFFFAOYSA-N
MW262.18 g/mol
LogP2.04
Rot. Bonds4

About 2-[2-(carboxymethyl)phenyl]-3,3,3-trifluoropropanoic acid

2-[2-(carboxymethyl)phenyl]-3,3,3-trifluoropropanoic acid (PubChem CID 161438422) has the molecular formula C11H9F3O4 and a molecular weight of 262.18 g/mol. Its IUPAC name is 2-[2-(carboxymethyl)phenyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[2-(carboxymethyl)phenyl]-3,3,3-trifluoropropanoic acid
PubChem CID161438422
Molecular FormulaC11H9F3O4
Molecular Weight262.18 g/mol
Exact Mass262.05
IUPAC Name2-[2-(carboxymethyl)phenyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)Cc1ccccc1C(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H9F3O4/c12-11(13,14)9(10(17)18)7-4-2-1-3-6(7)5-8(15)16/h1-4,9H,5H2,(H,15,16)(H,17,18)
InChIKeyVJDXDLVBDNOJGQ-UHFFFAOYSA-N
XLogP2.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-ethylphenyl)-3,3,3-trifluoropropanoic acid
CID 83824014
3,3,3-trifluoro-2-(2-hydroxyphenyl)propanoic acid
CID 84787274
2-(2-bromophenyl)-3,3,3-trifluoropropanoic acid
CID 84812531
2-[2-(dihydroxymethyl)phenyl]acetic acid
CID 178118262
2-(2-propan-2-ylphenyl)acetic acid;hydrochloride
CID 70396456
(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid
CID 2324682
2-[2-[(1R)-1,2-diaminoethyl]phenyl]acetic acid
CID 66516484
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
CID 172781001
CID 172781001
CID 172781038
CID 172781038
3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920
2-[2-(1-hydroxy-3-methylbutyl)phenyl]acetic acid
CID 105479177

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethyl)phenyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[2-(carboxymethyl)phenyl]-3,3,3-trifluoropropanoic acid (CID 161438422) is 2-[2-(carboxymethyl)phenyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[2-(carboxymethyl)phenyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[2-(carboxymethyl)phenyl]-3,3,3-trifluoropropanoic acid is O=C(O)Cc1ccccc1C(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[2-(carboxymethyl)phenyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is VJDXDLVBDNOJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O4/c12-11(13,14)9(10(17)18)7-4-2-1-3-6(7)5-8(15)16/h1-4,9H,5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(carboxymethyl)phenyl]-3,3,3-trifluoropropanoic acid?
2-[2-(carboxymethyl)phenyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 262.18 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethyl)phenyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 161438422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).