2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid

C11H12F3NO2 — CID 64566938

IUPAC2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid
SMILESO=C(O)CN(CCC(F)(F)F)c1ccccc1
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)6-7-15(8-10(16)17)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)
InChIKeyPTBSVUMPNVDTCQ-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.53
Rot. Bonds5

About 2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid

2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid (PubChem CID 64566938) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid
PubChem CID64566938
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid
SMILESO=C(O)CN(CCC(F)(F)F)c1ccccc1
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)6-7-15(8-10(16)17)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)
InChIKeyPTBSVUMPNVDTCQ-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-methyl-N-(3,3,3-trifluoropropyl)anilino]acetic acid
CID 64566736
2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid
CID 79354763
2-[N-(2-fluoroethyl)anilino]acetic acid
CID 80695763
2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid
CID 116616747
2-[pyridin-2-yl(3,3,3-trifluoropropyl)amino]acetic acid
CID 142577219
2-[N-(4-phenylbutyl)anilino]acetic acid
CID 114334085
2-[N-(2-sulfamoylethyl)anilino]acetic acid
CID 114385326
2-[N-(4-methylpentyl)anilino]acetic acid
CID 83158703
2-[N-[2-(2-hydroxyethoxy)ethyl]anilino]acetic acid
CID 61070339
2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
CID 71150881
2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid
CID 60839946
2-[N-(2-aminoethyl)-3-(trifluoromethyl)anilino]acetic acid
CID 117013527

Frequently Asked Questions

What is the IUPAC name of 2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid?
The IUPAC name of 2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid (CID 64566938) is 2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid?
The canonical SMILES for 2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid is O=C(O)CN(CCC(F)(F)F)c1ccccc1.
What is the InChIKey of 2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid?
The InChIKey is PTBSVUMPNVDTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-11(13,14)6-7-15(8-10(16)17)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17).
What are the key properties of 2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid?
2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid has a molecular weight of 247.22 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid is sourced from PubChem (CID 64566938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).