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

C17H26ClFN2O — CID 142991980

IUPAC1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;3-cycloheptylpropan-1-amine
SMILESCC(=O)c1cc(F)cnc1Cl.NCCCC1CCCCCC1
InChIInChI=1S/C10H21N.C7H5ClFNO/c11-9-5-8-10-6-3-1-2-4-7-10;1-4(11)6-2-5(9)3-10-7(6)8/h10H,1-9,11H2;2-3H,1H3
InChIKeyVKMROZBBWCZBEM-UHFFFAOYSA-N
MW328.86 g/mol
LogP4.77
Rot. Bonds4

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

1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;3-cycloheptylpropan-1-amine (PubChem CID 142991980) has the molecular formula C17H26ClFN2O and a molecular weight of 328.86 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;3-cycloheptylpropan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;3-cycloheptylpropan-1-amine
PubChem CID142991980
Molecular FormulaC17H26ClFN2O
Molecular Weight328.86 g/mol
Exact Mass328.17
IUPAC Name1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;3-cycloheptylpropan-1-amine
SMILESCC(=O)c1cc(F)cnc1Cl.NCCCC1CCCCCC1
InChIInChI=1S/C10H21N.C7H5ClFNO/c11-9-5-8-10-6-3-1-2-4-7-10;1-4(11)6-2-5(9)3-10-7(6)8/h10H,1-9,11H2;2-3H,1H3
InChIKeyVKMROZBBWCZBEM-UHFFFAOYSA-N
XLogP4.77
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.86
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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;3-cycloheptylpropan-1-amine?
The IUPAC name of 1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;3-cycloheptylpropan-1-amine (CID 142991980) is 1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;3-cycloheptylpropan-1-amine.
What is the SMILES notation for 1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;3-cycloheptylpropan-1-amine?
The canonical SMILES for 1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;3-cycloheptylpropan-1-amine is CC(=O)c1cc(F)cnc1Cl.NCCCC1CCCCCC1.
What is the InChIKey of 1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;3-cycloheptylpropan-1-amine?
The InChIKey is VKMROZBBWCZBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.C7H5ClFNO/c11-9-5-8-10-6-3-1-2-4-7-10;1-4(11)6-2-5(9)3-10-7(6)8/h10H,1-9,11H2;2-3H,1H3.
What are the key properties of 1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;3-cycloheptylpropan-1-amine?
1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;3-cycloheptylpropan-1-amine has a molecular weight of 328.86 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoro-3-pyridinyl)ethanone;3-cycloheptylpropan-1-amine is sourced from PubChem (CID 142991980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).