3,5-difluoro-4-(2-methoxypropylamino)benzoic acid

C11H13F2NO3 — CID 102698532

IUPAC3,5-difluoro-4-(2-methoxypropylamino)benzoic acid
SMILESCOC(C)CNc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C11H13F2NO3/c1-6(17-2)5-14-10-8(12)3-7(11(15)16)4-9(10)13/h3-4,6,14H,5H2,1-2H3,(H,15,16)
InChIKeySJZPKYXRZVWAOX-UHFFFAOYSA-N
MW245.22 g/mol
LogP2.11
Rot. Bonds5

About 3,5-difluoro-4-(2-methoxypropylamino)benzoic acid

3,5-difluoro-4-(2-methoxypropylamino)benzoic acid (PubChem CID 102698532) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 3,5-difluoro-4-(2-methoxypropylamino)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(2-methoxypropylamino)benzoic acid
PubChem CID102698532
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name3,5-difluoro-4-(2-methoxypropylamino)benzoic acid
SMILESCOC(C)CNc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C11H13F2NO3/c1-6(17-2)5-14-10-8(12)3-7(11(15)16)4-9(10)13/h3-4,6,14H,5H2,1-2H3,(H,15,16)
InChIKeySJZPKYXRZVWAOX-UHFFFAOYSA-N
XLogP2.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxypropylamino)-6-propan-2-ylpyridine-4-carboxylic acid
CID 102698553
3,5-difluoro-4-(7-methyloctylamino)benzoic acid
CID 107815542
3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 63187608
3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid
CID 63183538
5-chloro-6-(2-methoxypropylamino)pyridine-3-carboxylic acid
CID 102698529
3,5-difluoro-4-[(2-methoxyphenyl)methylamino]benzoic acid
CID 63183498
4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid
CID 63537188
2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
CID 102698556
4-butan-2-yloxy-3,5-difluorobenzoic acid
CID 63183576
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3,4-difluoro-5-(2-methylpropoxy)benzoic acid
CID 91655660
3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid
CID 171024750

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2-methoxypropylamino)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(2-methoxypropylamino)benzoic acid (CID 102698532) is 3,5-difluoro-4-(2-methoxypropylamino)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(2-methoxypropylamino)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(2-methoxypropylamino)benzoic acid is COC(C)CNc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 3,5-difluoro-4-(2-methoxypropylamino)benzoic acid?
The InChIKey is SJZPKYXRZVWAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-6(17-2)5-14-10-8(12)3-7(11(15)16)4-9(10)13/h3-4,6,14H,5H2,1-2H3,(H,15,16).
What are the key properties of 3,5-difluoro-4-(2-methoxypropylamino)benzoic acid?
3,5-difluoro-4-(2-methoxypropylamino)benzoic acid has a molecular weight of 245.22 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2-methoxypropylamino)benzoic acid is sourced from PubChem (CID 102698532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).