1-(2-chloro-3-pyridinyl)-2,2-difluoropropan-1-one

C8H6ClF2NO — CID 18187353

IUPAC1-(2-chloro-3-pyridinyl)-2,2-difluoropropan-1-one
SMILESCC(F)(F)C(=O)c1cccnc1Cl
InChIInChI=1S/C8H6ClF2NO/c1-8(10,11)6(13)5-3-2-4-12-7(5)9/h2-4H,1H3
InChIKeyHEXPXNBNYNNRBH-UHFFFAOYSA-N
MW205.59 g/mol
LogP2.57
Rot. Bonds2

About 1-(2-chloro-3-pyridinyl)-2,2-difluoropropan-1-one

1-(2-chloro-3-pyridinyl)-2,2-difluoropropan-1-one (PubChem CID 18187353) has the molecular formula C8H6ClF2NO and a molecular weight of 205.59 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)-2,2-difluoropropan-1-one.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)-2,2-difluoropropan-1-one
PubChem CID18187353
Molecular FormulaC8H6ClF2NO
Molecular Weight205.59 g/mol
Exact Mass205.01
IUPAC Name1-(2-chloro-3-pyridinyl)-2,2-difluoropropan-1-one
SMILESCC(F)(F)C(=O)c1cccnc1Cl
InChIInChI=1S/C8H6ClF2NO/c1-8(10,11)6(13)5-3-2-4-12-7(5)9/h2-4H,1H3
InChIKeyHEXPXNBNYNNRBH-UHFFFAOYSA-N
XLogP2.57
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.59
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)-2,2-difluoropropan-1-one?
The IUPAC name of 1-(2-chloro-3-pyridinyl)-2,2-difluoropropan-1-one (CID 18187353) is 1-(2-chloro-3-pyridinyl)-2,2-difluoropropan-1-one.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)-2,2-difluoropropan-1-one?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)-2,2-difluoropropan-1-one is CC(F)(F)C(=O)c1cccnc1Cl.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)-2,2-difluoropropan-1-one?
The InChIKey is HEXPXNBNYNNRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO/c1-8(10,11)6(13)5-3-2-4-12-7(5)9/h2-4H,1H3.
What are the key properties of 1-(2-chloro-3-pyridinyl)-2,2-difluoropropan-1-one?
1-(2-chloro-3-pyridinyl)-2,2-difluoropropan-1-one has a molecular weight of 205.59 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)-2,2-difluoropropan-1-one is sourced from PubChem (CID 18187353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).