3-fluoro-5-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoic acid

C11H9F4NO3 — CID 138540664

IUPAC3-fluoro-5-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(CCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C11H9F4NO3/c12-8-4-6(3-7(5-8)9(17)18)1-2-16-10(19)11(13,14)15/h3-5H,1-2H2,(H,16,19)(H,17,18)
InChIKeyVUZRYNKOTUOFAF-UHFFFAOYSA-N
MW279.19 g/mol
LogP1.74
Rot. Bonds4

About 3-fluoro-5-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoic acid

3-fluoro-5-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoic acid (PubChem CID 138540664) has the molecular formula C11H9F4NO3 and a molecular weight of 279.19 g/mol. Its IUPAC name is 3-fluoro-5-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoic acid
PubChem CID138540664
Molecular FormulaC11H9F4NO3
Molecular Weight279.19 g/mol
Exact Mass279.05
IUPAC Name3-fluoro-5-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(CCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C11H9F4NO3/c12-8-4-6(3-7(5-8)9(17)18)1-2-16-10(19)11(13,14)15/h3-5H,1-2H2,(H,16,19)(H,17,18)
InChIKeyVUZRYNKOTUOFAF-UHFFFAOYSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 121396817
N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoroacetamide;hydrochloride
CID 22906098
2,2,2-trifluoro-N-[2-(4-propanoylphenyl)ethyl]acetamide
CID 57296109
(2S)-2-amino-N-[2-(3,5-difluorophenyl)ethyl]-3,3-dimethylbutanamide
CID 62614363
2,2,2-trifluoro-N-(2-naphthalen-2-ylethyl)acetamide
CID 19963458
N-[2-(3-aminophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 58723639
N-[2-(3-aminophenyl)ethyl]-2,2,2-trifluoroacetamide;hydrochloride
CID 86611680
2,2,2-trifluoro-N-(2-thiophen-3-ylethyl)acetamide
CID 62726521
methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate
CID 112617153
4-[2-[(2,5-difluorobenzoyl)amino]ethyl]benzoic acid
CID 71894222
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
N-[2-[3,5-bis[(4-methoxyphenyl)methoxy]phenyl]ethyl]-2,2,2-trifluoroacetamide
CID 53465746

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoic acid (CID 138540664) is 3-fluoro-5-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoic acid is O=C(O)c1cc(F)cc(CCNC(=O)C(F)(F)F)c1.
What is the InChIKey of 3-fluoro-5-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoic acid?
The InChIKey is VUZRYNKOTUOFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4NO3/c12-8-4-6(3-7(5-8)9(17)18)1-2-16-10(19)11(13,14)15/h3-5H,1-2H2,(H,16,19)(H,17,18).
What are the key properties of 3-fluoro-5-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoic acid?
3-fluoro-5-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoic acid has a molecular weight of 279.19 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 138540664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).