3-[(3-chloro-5-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid

C14H13ClFNO2S — CID 114452507

IUPAC3-[(3-chloro-5-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NCc1cc(F)cc(Cl)c1)c1cccs1
InChIInChI=1S/C14H13ClFNO2S/c15-10-4-9(5-11(16)6-10)8-17-12(7-14(18)19)13-2-1-3-20-13/h1-6,12,17H,7-8H2,(H,18,19)
InChIKeyDYKZCHVDPPDLLV-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.85
Rot. Bonds6

About 3-[(3-chloro-5-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid

3-[(3-chloro-5-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 114452507) has the molecular formula C14H13ClFNO2S and a molecular weight of 313.78 g/mol. Its IUPAC name is 3-[(3-chloro-5-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-5-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID114452507
Molecular FormulaC14H13ClFNO2S
Molecular Weight313.78 g/mol
Exact Mass313.03
IUPAC Name3-[(3-chloro-5-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NCc1cc(F)cc(Cl)c1)c1cccs1
InChIInChI=1S/C14H13ClFNO2S/c15-10-4-9(5-11(16)6-10)8-17-12(7-14(18)19)13-2-1-3-20-13/h1-6,12,17H,7-8H2,(H,18,19)
InChIKeyDYKZCHVDPPDLLV-UHFFFAOYSA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(3-chloro-5-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid (CID 114452507) is 3-[(3-chloro-5-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(3-chloro-5-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(3-chloro-5-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NCc1cc(F)cc(Cl)c1)c1cccs1.
What is the InChIKey of 3-[(3-chloro-5-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is DYKZCHVDPPDLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2S/c15-10-4-9(5-11(16)6-10)8-17-12(7-14(18)19)13-2-1-3-20-13/h1-6,12,17H,7-8H2,(H,18,19).
What are the key properties of 3-[(3-chloro-5-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
3-[(3-chloro-5-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 313.78 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-5-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 114452507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).