2-[(4-fluoro-3-thiophen-2-ylphenyl)methyl-propylamino]acetic acid

C16H18FNO2S — CID 122039993

IUPAC2-[(4-fluoro-3-thiophen-2-ylphenyl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1ccc(F)c(-c2cccs2)c1
InChIInChI=1S/C16H18FNO2S/c1-2-7-18(11-16(19)20)10-12-5-6-14(17)13(9-12)15-4-3-8-21-15/h3-6,8-9H,2,7,10-11H2,1H3,(H,19,20)
InChIKeyCOIQYWBCLNLGTP-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.85
Rot. Bonds7

About 2-[(4-fluoro-3-thiophen-2-ylphenyl)methyl-propylamino]acetic acid

2-[(4-fluoro-3-thiophen-2-ylphenyl)methyl-propylamino]acetic acid (PubChem CID 122039993) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[(4-fluoro-3-thiophen-2-ylphenyl)methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-fluoro-3-thiophen-2-ylphenyl)methyl-propylamino]acetic acid
PubChem CID122039993
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name2-[(4-fluoro-3-thiophen-2-ylphenyl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1ccc(F)c(-c2cccs2)c1
InChIInChI=1S/C16H18FNO2S/c1-2-7-18(11-16(19)20)10-12-5-6-14(17)13(9-12)15-4-3-8-21-15/h3-6,8-9H,2,7,10-11H2,1H3,(H,19,20)
InChIKeyCOIQYWBCLNLGTP-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-thiophen-2-ylphenyl)methyl-propylamino]acetic acid?
The IUPAC name of 2-[(4-fluoro-3-thiophen-2-ylphenyl)methyl-propylamino]acetic acid (CID 122039993) is 2-[(4-fluoro-3-thiophen-2-ylphenyl)methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(4-fluoro-3-thiophen-2-ylphenyl)methyl-propylamino]acetic acid?
The canonical SMILES for 2-[(4-fluoro-3-thiophen-2-ylphenyl)methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1ccc(F)c(-c2cccs2)c1.
What is the InChIKey of 2-[(4-fluoro-3-thiophen-2-ylphenyl)methyl-propylamino]acetic acid?
The InChIKey is COIQYWBCLNLGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-2-7-18(11-16(19)20)10-12-5-6-14(17)13(9-12)15-4-3-8-21-15/h3-6,8-9H,2,7,10-11H2,1H3,(H,19,20).
What are the key properties of 2-[(4-fluoro-3-thiophen-2-ylphenyl)methyl-propylamino]acetic acid?
2-[(4-fluoro-3-thiophen-2-ylphenyl)methyl-propylamino]acetic acid has a molecular weight of 307.39 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-thiophen-2-ylphenyl)methyl-propylamino]acetic acid is sourced from PubChem (CID 122039993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).