3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid

C14H11F2NO2S — CID 107452029

IUPAC3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
SMILESNc1ccc(SCc2cc(C(=O)O)ccc2F)c(F)c1
InChIInChI=1S/C14H11F2NO2S/c15-11-3-1-8(14(18)19)5-9(11)7-20-13-4-2-10(17)6-12(13)16/h1-6H,7,17H2,(H,18,19)
InChIKeyKXZPZKBIKIVRON-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.54
Rot. Bonds4

About 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid

3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid (PubChem CID 107452029) has the molecular formula C14H11F2NO2S and a molecular weight of 295.31 g/mol. Its IUPAC name is 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
PubChem CID107452029
Molecular FormulaC14H11F2NO2S
Molecular Weight295.31 g/mol
Exact Mass295.05
IUPAC Name3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
SMILESNc1ccc(SCc2cc(C(=O)O)ccc2F)c(F)c1
InChIInChI=1S/C14H11F2NO2S/c15-11-3-1-8(14(18)19)5-9(11)7-20-13-4-2-10(17)6-12(13)16/h1-6H,7,17H2,(H,18,19)
InChIKeyKXZPZKBIKIVRON-UHFFFAOYSA-N
XLogP3.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide
CID 43305542
3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide
CID 79836686
4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765952
3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452050
3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452056
3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid
CID 107452024
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid
CID 114485858
3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 82841027
3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452017
3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43303385

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid (CID 107452029) is 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid is Nc1ccc(SCc2cc(C(=O)O)ccc2F)c(F)c1.
What is the InChIKey of 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid?
The InChIKey is KXZPZKBIKIVRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2S/c15-11-3-1-8(14(18)19)5-9(11)7-20-13-4-2-10(17)6-12(13)16/h1-6H,7,17H2,(H,18,19).
What are the key properties of 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid?
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid has a molecular weight of 295.31 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).