3-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid

C9H5ClF5NO2 — CID 162738155

IUPAC3-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid
SMILESO=C(O)CC(F)(F)c1ccc(Cl)nc1C(F)(F)F
InChIInChI=1S/C9H5ClF5NO2/c10-5-2-1-4(7(16-5)9(13,14)15)8(11,12)3-6(17)18/h1-2H,3H2,(H,17,18)
InChIKeyOUAPUSJCTZTABK-UHFFFAOYSA-N
MW289.59 g/mol
LogP3.32
Rot. Bonds3

About 3-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid

3-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid (PubChem CID 162738155) has the molecular formula C9H5ClF5NO2 and a molecular weight of 289.59 g/mol. Its IUPAC name is 3-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid.

Molecular Properties

Compound Name3-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid
PubChem CID162738155
Molecular FormulaC9H5ClF5NO2
Molecular Weight289.59 g/mol
Exact Mass288.99
IUPAC Name3-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid
SMILESO=C(O)CC(F)(F)c1ccc(Cl)nc1C(F)(F)F
InChIInChI=1S/C9H5ClF5NO2/c10-5-2-1-4(7(16-5)9(13,14)15)8(11,12)3-6(17)18/h1-2H,3H2,(H,17,18)
InChIKeyOUAPUSJCTZTABK-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'}

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Related Compounds

3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid
CID 162738261
3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid
CID 162738258
3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 162738026
methyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097688
3,3-difluoro-3-(2-methylphenyl)propanoic acid
CID 84669252
6-chloro-2-(trifluoromethyl)-1,5-naphthyridine-3-carboxylic acid
CID 87069254
2-[6-chloro-3-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
CID 134630938
2-(6-chloro-2-fluoro-3-pyridinyl)acetic acid
CID 88531952
tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130453693
3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid
CID 116838380
ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate
CID 10336213
2-[5,6-bis(trifluoromethyl)-2-pyridinyl]-2-hydroxyacetic acid
CID 118830529

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid?
The IUPAC name of 3-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid (CID 162738155) is 3-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid.
What is the SMILES notation for 3-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid?
The canonical SMILES for 3-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid is O=C(O)CC(F)(F)c1ccc(Cl)nc1C(F)(F)F.
What is the InChIKey of 3-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid?
The InChIKey is OUAPUSJCTZTABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF5NO2/c10-5-2-1-4(7(16-5)9(13,14)15)8(11,12)3-6(17)18/h1-2H,3H2,(H,17,18).
What are the key properties of 3-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid?
3-[6-chloro-2-(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-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid is sourced from PubChem (CID 162738155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).