3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid

C9H5ClF5NO2 — CID 162738258

IUPAC3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid
SMILESO=C(O)CC(F)(F)c1cc(C(F)(F)F)cnc1Cl
InChIInChI=1S/C9H5ClF5NO2/c10-7-5(8(11,12)2-6(17)18)1-4(3-16-7)9(13,14)15/h1,3H,2H2,(H,17,18)
InChIKeyHJVGVNHWMNSCAP-UHFFFAOYSA-N
MW289.59 g/mol
LogP3.32
Rot. Bonds3

About 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid

3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid (PubChem CID 162738258) has the molecular formula C9H5ClF5NO2 and a molecular weight of 289.59 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid
PubChem CID162738258
Molecular FormulaC9H5ClF5NO2
Molecular Weight289.59 g/mol
Exact Mass288.99
IUPAC Name3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid
SMILESO=C(O)CC(F)(F)c1cc(C(F)(F)F)cnc1Cl
InChIInChI=1S/C9H5ClF5NO2/c10-7-5(8(11,12)2-6(17)18)1-4(3-16-7)9(13,14)15/h1,3H,2H2,(H,17,18)
InChIKeyHJVGVNHWMNSCAP-UHFFFAOYSA-N
XLogP3.32
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.59
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid
CID 64701177
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56832322
3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid
CID 162738261
3-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid
CID 162738155
2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]amino]acetic acid
CID 43465671
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]oxyacetic acid
CID 115572196
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
CID 139035182
3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 162738026
2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
CID 134628859
3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 117477877
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
2-chloro-5-(trifluoromethyl)pyridine-3-sulfonyl chloride
CID 57361942

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid (CID 162738258) is 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid is O=C(O)CC(F)(F)c1cc(C(F)(F)F)cnc1Cl.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid?
The InChIKey is HJVGVNHWMNSCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF5NO2/c10-7-5(8(11,12)2-6(17)18)1-4(3-16-7)9(13,14)15/h1,3H,2H2,(H,17,18).
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid?
3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid has a molecular weight of 289.59 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid is sourced from PubChem (CID 162738258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).