2-[(3R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]acetic acid

C13H13ClFNO2 — CID 150489227

IUPAC2-[(3R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CNCC=C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO2/c14-11-5-8(1-2-12(11)15)10-3-4-16-7-9(10)6-13(17)18/h1-3,5,9,16H,4,6-7H2,(H,17,18)/t9-/m0/s1
InChIKeyHVLFGUQLAJVMMM-VIFPVBQESA-N
MW269.70 g/mol
LogP2.56
Rot. Bonds3

About 2-[(3R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]acetic acid

2-[(3R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]acetic acid (PubChem CID 150489227) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is 2-[(3R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]acetic acid
PubChem CID150489227
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Name2-[(3R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CNCC=C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO2/c14-11-5-8(1-2-12(11)15)10-3-4-16-7-9(10)6-13(17)18/h1-3,5,9,16H,4,6-7H2,(H,17,18)/t9-/m0/s1
InChIKeyHVLFGUQLAJVMMM-VIFPVBQESA-N
XLogP2.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]acetic acid (CID 150489227) is 2-[(3R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]acetic acid is O=C(O)C[C@H]1CNCC=C1c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]acetic acid?
The InChIKey is HVLFGUQLAJVMMM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13ClFNO2/c14-11-5-8(1-2-12(11)15)10-3-4-16-7-9(10)6-13(17)18/h1-3,5,9,16H,4,6-7H2,(H,17,18)/t9-/m0/s1.
What are the key properties of 2-[(3R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]acetic acid?
2-[(3R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]acetic acid has a molecular weight of 269.70 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]acetic acid is sourced from PubChem (CID 150489227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).