3-(4-tert-butylcyclohexyl)-1-(2-fluoro-4-pyridinyl)propan-1-one

C18H26FNO — CID 144683865

IUPAC3-(4-tert-butylcyclohexyl)-1-(2-fluoro-4-pyridinyl)propan-1-one
SMILESCC(C)(C)C1CCC(CCC(=O)c2ccnc(F)c2)CC1
InChIInChI=1S/C18H26FNO/c1-18(2,3)15-7-4-13(5-8-15)6-9-16(21)14-10-11-20-17(19)12-14/h10-13,15H,4-9H2,1-3H3
InChIKeyGKTIFDLLBFKKCA-UHFFFAOYSA-N
MW291.41 g/mol
LogP5.04
Rot. Bonds4

About 3-(4-tert-butylcyclohexyl)-1-(2-fluoro-4-pyridinyl)propan-1-one

3-(4-tert-butylcyclohexyl)-1-(2-fluoro-4-pyridinyl)propan-1-one (PubChem CID 144683865) has the molecular formula C18H26FNO and a molecular weight of 291.41 g/mol. Its IUPAC name is 3-(4-tert-butylcyclohexyl)-1-(2-fluoro-4-pyridinyl)propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylcyclohexyl)-1-(2-fluoro-4-pyridinyl)propan-1-one
PubChem CID144683865
Molecular FormulaC18H26FNO
Molecular Weight291.41 g/mol
Exact Mass291.20
IUPAC Name3-(4-tert-butylcyclohexyl)-1-(2-fluoro-4-pyridinyl)propan-1-one
SMILESCC(C)(C)C1CCC(CCC(=O)c2ccnc(F)c2)CC1
InChIInChI=1S/C18H26FNO/c1-18(2,3)15-7-4-13(5-8-15)6-9-16(21)14-10-11-20-17(19)12-14/h10-13,15H,4-9H2,1-3H3
InChIKeyGKTIFDLLBFKKCA-UHFFFAOYSA-N
XLogP5.04
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.41
LogP ≤ 55.04
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 3-(4-tert-butylcyclohexyl)-1-(2-fluoro-4-pyridinyl)propan-1-one?
The IUPAC name of 3-(4-tert-butylcyclohexyl)-1-(2-fluoro-4-pyridinyl)propan-1-one (CID 144683865) is 3-(4-tert-butylcyclohexyl)-1-(2-fluoro-4-pyridinyl)propan-1-one.
What is the SMILES notation for 3-(4-tert-butylcyclohexyl)-1-(2-fluoro-4-pyridinyl)propan-1-one?
The canonical SMILES for 3-(4-tert-butylcyclohexyl)-1-(2-fluoro-4-pyridinyl)propan-1-one is CC(C)(C)C1CCC(CCC(=O)c2ccnc(F)c2)CC1.
What is the InChIKey of 3-(4-tert-butylcyclohexyl)-1-(2-fluoro-4-pyridinyl)propan-1-one?
The InChIKey is GKTIFDLLBFKKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO/c1-18(2,3)15-7-4-13(5-8-15)6-9-16(21)14-10-11-20-17(19)12-14/h10-13,15H,4-9H2,1-3H3.
What are the key properties of 3-(4-tert-butylcyclohexyl)-1-(2-fluoro-4-pyridinyl)propan-1-one?
3-(4-tert-butylcyclohexyl)-1-(2-fluoro-4-pyridinyl)propan-1-one has a molecular weight of 291.41 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylcyclohexyl)-1-(2-fluoro-4-pyridinyl)propan-1-one is sourced from PubChem (CID 144683865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).