4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid

C10H8F3NO2 — CID 170483926

IUPAC4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid
SMILESO=C(O)CC=Cc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO2/c11-10(12,13)8-6-7(4-5-14-8)2-1-3-9(15)16/h1-2,4-6H,3H2,(H,15,16)
InChIKeyCGZHVCAEDJLPTG-UHFFFAOYSA-N
MW231.17 g/mol
LogP2.59
Rot. Bonds3

About 4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid

4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid (PubChem CID 170483926) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid
PubChem CID170483926
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid
SMILESO=C(O)CC=Cc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO2/c11-10(12,13)8-6-7(4-5-14-8)2-1-3-9(15)16/h1-2,4-6H,3H2,(H,15,16)
InChIKeyCGZHVCAEDJLPTG-UHFFFAOYSA-N
XLogP2.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid?
The IUPAC name of 4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid (CID 170483926) is 4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid.
What is the SMILES notation for 4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid?
The canonical SMILES for 4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid is O=C(O)CC=Cc1ccnc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid?
The InChIKey is CGZHVCAEDJLPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2/c11-10(12,13)8-6-7(4-5-14-8)2-1-3-9(15)16/h1-2,4-6H,3H2,(H,15,16).
What are the key properties of 4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid?
4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid has a molecular weight of 231.17 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid is sourced from PubChem (CID 170483926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).