3-fluoro-4-(4-methoxybutylamino)benzoic acid

C12H16FNO3 — CID 62710161

IUPAC3-fluoro-4-(4-methoxybutylamino)benzoic acid
SMILESCOCCCCNc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H16FNO3/c1-17-7-3-2-6-14-11-5-4-9(12(15)16)8-10(11)13/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyFULTYJKTGQTTBK-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.36
Rot. Bonds7

About 3-fluoro-4-(4-methoxybutylamino)benzoic acid

3-fluoro-4-(4-methoxybutylamino)benzoic acid (PubChem CID 62710161) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-fluoro-4-(4-methoxybutylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(4-methoxybutylamino)benzoic acid
PubChem CID62710161
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name3-fluoro-4-(4-methoxybutylamino)benzoic acid
SMILESCOCCCCNc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H16FNO3/c1-17-7-3-2-6-14-11-5-4-9(12(15)16)8-10(11)13/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyFULTYJKTGQTTBK-UHFFFAOYSA-N
XLogP2.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxybutylamino)benzoic acid
CID 62232205
2,4-difluoro-N-(4-methoxybutyl)aniline
CID 115776867
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
2,3-difluoro-4-(4-methoxybutylamino)benzoic acid
CID 79837707
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
3-fluoro-4-(2-phenoxyethylamino)benzoic acid
CID 62710818
3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid
CID 62993477
2,3,4-trifluoro-N-(4-methoxybutyl)aniline
CID 115735659
5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530
methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate
CID 169223575
4-fluoro-3-(heptylamino)benzoic acid
CID 43728150
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-methoxybutylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(4-methoxybutylamino)benzoic acid (CID 62710161) is 3-fluoro-4-(4-methoxybutylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(4-methoxybutylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(4-methoxybutylamino)benzoic acid is COCCCCNc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(4-methoxybutylamino)benzoic acid?
The InChIKey is FULTYJKTGQTTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-17-7-3-2-6-14-11-5-4-9(12(15)16)8-10(11)13/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-4-(4-methoxybutylamino)benzoic acid?
3-fluoro-4-(4-methoxybutylamino)benzoic acid has a molecular weight of 241.26 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-methoxybutylamino)benzoic acid is sourced from PubChem (CID 62710161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).