1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one

C18H25FO — CID 20560873

IUPAC1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)C1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H25FO/c1-3-4-13(2)18(20)16-7-5-14(6-8-16)15-9-11-17(19)12-10-15/h9-14,16H,3-8H2,1-2H3
InChIKeyNKLQLPDDNPMFFD-UHFFFAOYSA-N
MW276.40 g/mol
LogP5.10
Rot. Bonds5

About 1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one

1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one (PubChem CID 20560873) has the molecular formula C18H25FO and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one
PubChem CID20560873
Molecular FormulaC18H25FO
Molecular Weight276.40 g/mol
Exact Mass276.19
IUPAC Name1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)C1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H25FO/c1-3-4-13(2)18(20)16-7-5-14(6-8-16)15-9-11-17(19)12-10-15/h9-14,16H,3-8H2,1-2H3
InChIKeyNKLQLPDDNPMFFD-UHFFFAOYSA-N
XLogP5.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.40
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one (CID 20560873) is 1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one is CCCC(C)C(=O)C1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one?
The InChIKey is NKLQLPDDNPMFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FO/c1-3-4-13(2)18(20)16-7-5-14(6-8-16)15-9-11-17(19)12-10-15/h9-14,16H,3-8H2,1-2H3.
What are the key properties of 1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one?
1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one has a molecular weight of 276.40 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)cyclohexyl]-2-methylpentan-1-one is sourced from PubChem (CID 20560873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).