3,5-difluoro-4-(7-methyloctylamino)benzoic acid

C16H23F2NO2 — CID 107815542

IUPAC3,5-difluoro-4-(7-methyloctylamino)benzoic acid
SMILESCC(C)CCCCCCNc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C16H23F2NO2/c1-11(2)7-5-3-4-6-8-19-15-13(17)9-12(16(20)21)10-14(15)18/h9-11,19H,3-8H2,1-2H3,(H,20,21)
InChIKeyZWDOASIQGXSVGV-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.68
Rot. Bonds9

About 3,5-difluoro-4-(7-methyloctylamino)benzoic acid

3,5-difluoro-4-(7-methyloctylamino)benzoic acid (PubChem CID 107815542) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is 3,5-difluoro-4-(7-methyloctylamino)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(7-methyloctylamino)benzoic acid
PubChem CID107815542
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Name3,5-difluoro-4-(7-methyloctylamino)benzoic acid
SMILESCC(C)CCCCCCNc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C16H23F2NO2/c1-11(2)7-5-3-4-6-8-19-15-13(17)9-12(16(20)21)10-14(15)18/h9-11,19H,3-8H2,1-2H3,(H,20,21)
InChIKeyZWDOASIQGXSVGV-UHFFFAOYSA-N
XLogP4.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.68
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

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CID 21057297
3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
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3,5-difluoro-4-(3-phenylpropylamino)benzoic acid
CID 63187020
3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
CID 104654322
3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 63187608
4-(4-methylpentylamino)benzoic acid
CID 63003341
3,5-difluoro-4-(2-methoxypropylamino)benzoic acid
CID 102698532
3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid
CID 63183538
3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid
CID 43510451
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
2-amino-4-fluoro-5-(7-methyloctylamino)benzamide
CID 107817780
4-chloro-2-(5-methylhexylamino)benzoic acid
CID 113287884

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(7-methyloctylamino)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(7-methyloctylamino)benzoic acid (CID 107815542) is 3,5-difluoro-4-(7-methyloctylamino)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(7-methyloctylamino)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(7-methyloctylamino)benzoic acid is CC(C)CCCCCCNc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 3,5-difluoro-4-(7-methyloctylamino)benzoic acid?
The InChIKey is ZWDOASIQGXSVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-11(2)7-5-3-4-6-8-19-15-13(17)9-12(16(20)21)10-14(15)18/h9-11,19H,3-8H2,1-2H3,(H,20,21).
What are the key properties of 3,5-difluoro-4-(7-methyloctylamino)benzoic acid?
3,5-difluoro-4-(7-methyloctylamino)benzoic acid has a molecular weight of 299.36 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(7-methyloctylamino)benzoic acid is sourced from PubChem (CID 107815542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).