1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;methylcyclohexane

C14H19ClFNO — CID 142991897

IUPAC1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;methylcyclohexane
SMILESCC(=O)c1cc(F)cnc1Cl.CC1CCCCC1
InChIInChI=1S/C7H5ClFNO.C7H14/c1-4(11)6-2-5(9)3-10-7(6)8;1-7-5-3-2-4-6-7/h2-3H,1H3;7H,2-6H2,1H3
InChIKeyBAEVUQACBHGUHV-UHFFFAOYSA-N
MW271.76 g/mol
LogP4.66
Rot. Bonds1

About 1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;methylcyclohexane

1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;methylcyclohexane (PubChem CID 142991897) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;methylcyclohexane.

Molecular Properties

Compound Name1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;methylcyclohexane
PubChem CID142991897
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC Name1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;methylcyclohexane
SMILESCC(=O)c1cc(F)cnc1Cl.CC1CCCCC1
InChIInChI=1S/C7H5ClFNO.C7H14/c1-4(11)6-2-5(9)3-10-7(6)8;1-7-5-3-2-4-6-7/h2-3H,1H3;7H,2-6H2,1H3
InChIKeyBAEVUQACBHGUHV-UHFFFAOYSA-N
XLogP4.66
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 54.66
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-5-fluoro-3-pyridinyl)ethanone;methylcyclohexane?
The IUPAC name of 1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;methylcyclohexane (CID 142991897) is 1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;methylcyclohexane.
What is the SMILES notation for 1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;methylcyclohexane?
The canonical SMILES for 1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;methylcyclohexane is CC(=O)c1cc(F)cnc1Cl.CC1CCCCC1.
What is the InChIKey of 1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;methylcyclohexane?
The InChIKey is BAEVUQACBHGUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFNO.C7H14/c1-4(11)6-2-5(9)3-10-7(6)8;1-7-5-3-2-4-6-7/h2-3H,1H3;7H,2-6H2,1H3.
What are the key properties of 1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;methylcyclohexane?
1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;methylcyclohexane has a molecular weight of 271.76 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;methylcyclohexane is sourced from PubChem (CID 142991897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).