2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid

C14H12ClFN2O2 — CID 103055126

IUPAC2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)Cc1cnc(Cl)cn1
InChIInChI=1S/C14H12ClFN2O2/c15-13-8-17-12(7-18-13)6-10(14(19)20)5-9-1-3-11(16)4-2-9/h1-4,7-8,10H,5-6H2,(H,19,20)
InChIKeyCGWRJJNFVOZIBA-UHFFFAOYSA-N
MW294.71 g/mol
LogP2.76
Rot. Bonds5

About 2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid

2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 103055126) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid
PubChem CID103055126
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)Cc1cnc(Cl)cn1
InChIInChI=1S/C14H12ClFN2O2/c15-13-8-17-12(7-18-13)6-10(14(19)20)5-9-1-3-11(16)4-2-9/h1-4,7-8,10H,5-6H2,(H,19,20)
InChIKeyCGWRJJNFVOZIBA-UHFFFAOYSA-N
XLogP2.76
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methyl]-3-(5-chloropyrazin-2-yl)propanoic acid
CID 103055132
2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793915
2-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 107882988
2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid
CID 79419262
2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
CID 83067082
3-(6-chloro-3-pyridinyl)-2-(4-fluorophenyl)propanoic acid
CID 83066559
2-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 61495740
2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299
2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 114930793

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid (CID 103055126) is 2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid is O=C(O)C(Cc1ccc(F)cc1)Cc1cnc(Cl)cn1.
What is the InChIKey of 2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is CGWRJJNFVOZIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c15-13-8-17-12(7-18-13)6-10(14(19)20)5-9-1-3-11(16)4-2-9/h1-4,7-8,10H,5-6H2,(H,19,20).
What are the key properties of 2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid?
2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 294.71 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 103055126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).