cyclohexanamine;4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid

C23H27F2NO3 — CID 3074789

IUPACcyclohexanamine;4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)c1ccc(-c2ccc(F)cc2F)cc1)C(=O)O.NC1CCCCC1
InChIInChI=1S/C17H14F2O3.C6H13N/c1-10(17(21)22)8-16(20)12-4-2-11(3-5-12)14-7-6-13(18)9-15(14)19;7-6-4-2-1-3-5-6/h2-7,9-10H,8H2,1H3,(H,21,22);6H,1-5,7H2
InChIKeyLFJBVSYVIKGQGO-UHFFFAOYSA-N
MW403.47 g/mol
LogP5.20
Rot. Bonds5

About cyclohexanamine;4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid

cyclohexanamine;4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid (PubChem CID 3074789) has the molecular formula C23H27F2NO3 and a molecular weight of 403.47 g/mol. Its IUPAC name is cyclohexanamine;4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Namecyclohexanamine;4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid
PubChem CID3074789
Molecular FormulaC23H27F2NO3
Molecular Weight403.47 g/mol
Exact Mass403.20
IUPAC Namecyclohexanamine;4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)c1ccc(-c2ccc(F)cc2F)cc1)C(=O)O.NC1CCCCC1
InChIInChI=1S/C17H14F2O3.C6H13N/c1-10(17(21)22)8-16(20)12-4-2-11(3-5-12)14-7-6-13(18)9-15(14)19;7-6-4-2-1-3-5-6/h2-7,9-10H,8H2,1H3,(H,21,22);6H,1-5,7H2
InChIKeyLFJBVSYVIKGQGO-UHFFFAOYSA-N
XLogP5.20
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.47
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid?
The IUPAC name of cyclohexanamine;4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid (CID 3074789) is cyclohexanamine;4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for cyclohexanamine;4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for cyclohexanamine;4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid is CC(CC(=O)c1ccc(-c2ccc(F)cc2F)cc1)C(=O)O.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid?
The InChIKey is LFJBVSYVIKGQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O3.C6H13N/c1-10(17(21)22)8-16(20)12-4-2-11(3-5-12)14-7-6-13(18)9-15(14)19;7-6-4-2-1-3-5-6/h2-7,9-10H,8H2,1H3,(H,21,22);6H,1-5,7H2.
What are the key properties of cyclohexanamine;4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid?
cyclohexanamine;4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid has a molecular weight of 403.47 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 3074789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).