3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid

C11H10F3NO3 — CID 60894410

IUPAC3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid
SMILESO=C(CC(F)(F)F)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)5-9(16)15-6-7-2-1-3-8(4-7)10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)
InChIKeyAMVSLDDJKNQLJP-UHFFFAOYSA-N
MW261.20 g/mol
LogP1.95
Rot. Bonds4

About 3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid

3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid (PubChem CID 60894410) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid
PubChem CID60894410
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid
SMILESO=C(CC(F)(F)F)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)5-9(16)15-6-7-2-1-3-8(4-7)10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)
InChIKeyAMVSLDDJKNQLJP-UHFFFAOYSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 20745849
3-[(butanoylamino)methyl]benzoic acid
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3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid
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3,3,3-trifluoro-N-[(3-methoxyphenyl)methyl]propanamide
CID 51076753
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
3-[(but-3-enoylamino)methyl]benzoic acid
CID 62683980
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
3-[[(2-anilinoacetyl)amino]methyl]benzoic acid
CID 61161502
3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid
CID 60894962
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid?
The IUPAC name of 3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid (CID 60894410) is 3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid is O=C(CC(F)(F)F)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid?
The InChIKey is AMVSLDDJKNQLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c12-11(13,14)5-9(16)15-6-7-2-1-3-8(4-7)10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid?
3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid has a molecular weight of 261.20 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid is sourced from PubChem (CID 60894410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).