4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid

C13H18FNO2S — CID 107453302

IUPAC4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid
SMILESCSCCCCNCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H18FNO2S/c1-18-7-3-2-6-15-9-11-8-10(13(16)17)4-5-12(11)14/h4-5,8,15H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyPOKBWNGACOJZMZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.76
Rot. Bonds8

About 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid

4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid (PubChem CID 107453302) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid
PubChem CID107453302
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid
SMILESCSCCCCNCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H18FNO2S/c1-18-7-3-2-6-15-9-11-8-10(13(16)17)4-5-12(11)14/h4-5,8,15H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyPOKBWNGACOJZMZ-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.76
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-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide
CID 113487487
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115762453
N-[(5-chloro-2-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923290
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid
CID 114148481
3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid
CID 107452413
4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid
CID 107453066
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
4-fluoro-3-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 63964690
4-fluoro-3-[(3-hydroxypropylamino)methyl]benzamide
CID 43499997
4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol
CID 103948804
methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate
CID 102766873
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid (CID 107453302) is 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid is CSCCCCNCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid?
The InChIKey is POKBWNGACOJZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-18-7-3-2-6-15-9-11-8-10(13(16)17)4-5-12(11)14/h4-5,8,15H,2-3,6-7,9H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid?
4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid has a molecular weight of 271.36 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid is sourced from PubChem (CID 107453302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).