2-[(2,4-difluoroanilino)-(4-fluorophenyl)methyl]cyclohexan-1-one

C19H18F3NO — CID 50925546

IUPAC2-[(2,4-difluoroanilino)-(4-fluorophenyl)methyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(Nc1ccc(F)cc1F)c1ccc(F)cc1
InChIInChI=1S/C19H18F3NO/c20-13-7-5-12(6-8-13)19(15-3-1-2-4-18(15)24)23-17-10-9-14(21)11-16(17)22/h5-11,15,19,23H,1-4H2
InChIKeyQJCAFBAPMUAMDD-UHFFFAOYSA-N
MW333.35 g/mol
LogP5.02
Rot. Bonds4

About 2-[(2,4-difluoroanilino)-(4-fluorophenyl)methyl]cyclohexan-1-one

2-[(2,4-difluoroanilino)-(4-fluorophenyl)methyl]cyclohexan-1-one (PubChem CID 50925546) has the molecular formula C19H18F3NO and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-[(2,4-difluoroanilino)-(4-fluorophenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(2,4-difluoroanilino)-(4-fluorophenyl)methyl]cyclohexan-1-one
PubChem CID50925546
Molecular FormulaC19H18F3NO
Molecular Weight333.35 g/mol
Exact Mass333.13
IUPAC Name2-[(2,4-difluoroanilino)-(4-fluorophenyl)methyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(Nc1ccc(F)cc1F)c1ccc(F)cc1
InChIInChI=1S/C19H18F3NO/c20-13-7-5-12(6-8-13)19(15-3-1-2-4-18(15)24)23-17-10-9-14(21)11-16(17)22/h5-11,15,19,23H,1-4H2
InChIKeyQJCAFBAPMUAMDD-UHFFFAOYSA-N
XLogP5.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.35
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluoroanilino)-(4-fluorophenyl)methyl]cyclohexan-1-one?
The IUPAC name of 2-[(2,4-difluoroanilino)-(4-fluorophenyl)methyl]cyclohexan-1-one (CID 50925546) is 2-[(2,4-difluoroanilino)-(4-fluorophenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(2,4-difluoroanilino)-(4-fluorophenyl)methyl]cyclohexan-1-one?
The canonical SMILES for 2-[(2,4-difluoroanilino)-(4-fluorophenyl)methyl]cyclohexan-1-one is O=C1CCCCC1C(Nc1ccc(F)cc1F)c1ccc(F)cc1.
What is the InChIKey of 2-[(2,4-difluoroanilino)-(4-fluorophenyl)methyl]cyclohexan-1-one?
The InChIKey is QJCAFBAPMUAMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO/c20-13-7-5-12(6-8-13)19(15-3-1-2-4-18(15)24)23-17-10-9-14(21)11-16(17)22/h5-11,15,19,23H,1-4H2.
What are the key properties of 2-[(2,4-difluoroanilino)-(4-fluorophenyl)methyl]cyclohexan-1-one?
2-[(2,4-difluoroanilino)-(4-fluorophenyl)methyl]cyclohexan-1-one has a molecular weight of 333.35 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluoroanilino)-(4-fluorophenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 50925546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).