3,5-difluoro-4-(3-phenylpropylamino)benzoic acid

C16H15F2NO2 — CID 63187020

IUPAC3,5-difluoro-4-(3-phenylpropylamino)benzoic acid
SMILESO=C(O)c1cc(F)c(NCCCc2ccccc2)c(F)c1
InChIInChI=1S/C16H15F2NO2/c17-13-9-12(16(20)21)10-14(18)15(13)19-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,19H,4,7-8H2,(H,20,21)
InChIKeyDMIOGMFHGGNZQE-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.71
Rot. Bonds6

About 3,5-difluoro-4-(3-phenylpropylamino)benzoic acid

3,5-difluoro-4-(3-phenylpropylamino)benzoic acid (PubChem CID 63187020) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is 3,5-difluoro-4-(3-phenylpropylamino)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(3-phenylpropylamino)benzoic acid
PubChem CID63187020
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name3,5-difluoro-4-(3-phenylpropylamino)benzoic acid
SMILESO=C(O)c1cc(F)c(NCCCc2ccccc2)c(F)c1
InChIInChI=1S/C16H15F2NO2/c17-13-9-12(16(20)21)10-14(18)15(13)19-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,19H,4,7-8H2,(H,20,21)
InChIKeyDMIOGMFHGGNZQE-UHFFFAOYSA-N
XLogP3.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-N-(4-phenylbutyl)aniline
CID 114333174
4-(10-phenyldecylamino)benzoic acid
CID 13079660
2,4,5-trifluoro-N-(3-phenylpropyl)aniline
CID 55118204
3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid
CID 68794383
3-amino-2-(3-phenylpropylamino)benzoic acid
CID 115934219
3-(3-phenylpropylamino)phenol
CID 28722963
3-fluoro-2-(2-phenylethylamino)benzoic acid
CID 62650969
3-(2-phenylethylamino)benzoic acid
CID 43139401
4-fluoro-3-(2-phenylethylsulfamoyl)benzoic acid
CID 3490945
6-amino-4,4-dimethyl-N-(3-phenylpropyl)hexanamide
CID 65290908
N-[3-(3-phenylpropylamino)phenyl]acetamide
CID 3022474
3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid
CID 63183538

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(3-phenylpropylamino)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(3-phenylpropylamino)benzoic acid (CID 63187020) is 3,5-difluoro-4-(3-phenylpropylamino)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(3-phenylpropylamino)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(3-phenylpropylamino)benzoic acid is O=C(O)c1cc(F)c(NCCCc2ccccc2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(3-phenylpropylamino)benzoic acid?
The InChIKey is DMIOGMFHGGNZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c17-13-9-12(16(20)21)10-14(18)15(13)19-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,19H,4,7-8H2,(H,20,21).
What are the key properties of 3,5-difluoro-4-(3-phenylpropylamino)benzoic acid?
3,5-difluoro-4-(3-phenylpropylamino)benzoic acid has a molecular weight of 291.30 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(3-phenylpropylamino)benzoic acid is sourced from PubChem (CID 63187020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).