4-(3,3-difluoropropylamino)benzoic acid

C10H11F2NO2 — CID 84680878

IUPAC4-(3,3-difluoropropylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCC(F)F)cc1
InChIInChI=1S/C10H11F2NO2/c11-9(12)5-6-13-8-3-1-7(2-4-8)10(14)15/h1-4,9,13H,5-6H2,(H,14,15)
InChIKeyVYZOAHCMKIGGGH-UHFFFAOYSA-N
MW215.20 g/mol
LogP2.45
Rot. Bonds5

About 4-(3,3-difluoropropylamino)benzoic acid

4-(3,3-difluoropropylamino)benzoic acid (PubChem CID 84680878) has the molecular formula C10H11F2NO2 and a molecular weight of 215.20 g/mol. Its IUPAC name is 4-(3,3-difluoropropylamino)benzoic acid.

Molecular Properties

Compound Name4-(3,3-difluoropropylamino)benzoic acid
PubChem CID84680878
Molecular FormulaC10H11F2NO2
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name4-(3,3-difluoropropylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCC(F)F)cc1
InChIInChI=1S/C10H11F2NO2/c11-9(12)5-6-13-8-3-1-7(2-4-8)10(14)15/h1-4,9,13H,5-6H2,(H,14,15)
InChIKeyVYZOAHCMKIGGGH-UHFFFAOYSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3,3-difluoropropylamino)phenyl]ethanone
CID 84679618
4-(4-methylpentylamino)benzoic acid
CID 63003341
4-(12-methyltridecylamino)benzoic acid
CID 21057297
4-[(2,2-difluoroacetyl)amino]benzoic acid
CID 103513089
4-(2-acetamidoethylamino)benzoic acid
CID 62231212
4-[3-(methylamino)propylamino]benzoic acid
CID 62232372
sodium 4-(hydroxymethylamino)benzoic acid
CID 54612470
4-[8-(4-chloroanilino)octylamino]benzoic acid
CID 57083445
bis(4-(ethylamino)benzoic acid);propane-1,3-diol
CID 175444404
4-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 106429317
4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid
CID 62230699
4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropropylamino)benzoic acid?
The IUPAC name of 4-(3,3-difluoropropylamino)benzoic acid (CID 84680878) is 4-(3,3-difluoropropylamino)benzoic acid.
What is the SMILES notation for 4-(3,3-difluoropropylamino)benzoic acid?
The canonical SMILES for 4-(3,3-difluoropropylamino)benzoic acid is O=C(O)c1ccc(NCCC(F)F)cc1.
What is the InChIKey of 4-(3,3-difluoropropylamino)benzoic acid?
The InChIKey is VYZOAHCMKIGGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2/c11-9(12)5-6-13-8-3-1-7(2-4-8)10(14)15/h1-4,9,13H,5-6H2,(H,14,15).
What are the key properties of 4-(3,3-difluoropropylamino)benzoic acid?
4-(3,3-difluoropropylamino)benzoic acid has a molecular weight of 215.20 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropropylamino)benzoic acid is sourced from PubChem (CID 84680878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).