3-(3,4-difluoroanilino)-3-(3-fluorophenyl)-1-(4-methylphenyl)propan-1-one

C22H18F3NO — CID 25145499

IUPAC3-(3,4-difluoroanilino)-3-(3-fluorophenyl)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CC(Nc2ccc(F)c(F)c2)c2cccc(F)c2)cc1
InChIInChI=1S/C22H18F3NO/c1-14-5-7-15(8-6-14)22(27)13-21(16-3-2-4-17(23)11-16)26-18-9-10-19(24)20(25)12-18/h2-12,21,26H,13H2,1H3
InChIKeyCERYSTJXCNLSTB-UHFFFAOYSA-N
MW369.39 g/mol
LogP5.84
Rot. Bonds6

About 3-(3,4-difluoroanilino)-3-(3-fluorophenyl)-1-(4-methylphenyl)propan-1-one

3-(3,4-difluoroanilino)-3-(3-fluorophenyl)-1-(4-methylphenyl)propan-1-one (PubChem CID 25145499) has the molecular formula C22H18F3NO and a molecular weight of 369.39 g/mol. Its IUPAC name is 3-(3,4-difluoroanilino)-3-(3-fluorophenyl)-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(3,4-difluoroanilino)-3-(3-fluorophenyl)-1-(4-methylphenyl)propan-1-one
PubChem CID25145499
Molecular FormulaC22H18F3NO
Molecular Weight369.39 g/mol
Exact Mass369.13
IUPAC Name3-(3,4-difluoroanilino)-3-(3-fluorophenyl)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CC(Nc2ccc(F)c(F)c2)c2cccc(F)c2)cc1
InChIInChI=1S/C22H18F3NO/c1-14-5-7-15(8-6-14)22(27)13-21(16-3-2-4-17(23)11-16)26-18-9-10-19(24)20(25)12-18/h2-12,21,26H,13H2,1H3
InChIKeyCERYSTJXCNLSTB-UHFFFAOYSA-N
XLogP5.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.39
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoroanilino)-3-(3-fluorophenyl)-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 3-(3,4-difluoroanilino)-3-(3-fluorophenyl)-1-(4-methylphenyl)propan-1-one (CID 25145499) is 3-(3,4-difluoroanilino)-3-(3-fluorophenyl)-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(3,4-difluoroanilino)-3-(3-fluorophenyl)-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 3-(3,4-difluoroanilino)-3-(3-fluorophenyl)-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)CC(Nc2ccc(F)c(F)c2)c2cccc(F)c2)cc1.
What is the InChIKey of 3-(3,4-difluoroanilino)-3-(3-fluorophenyl)-1-(4-methylphenyl)propan-1-one?
The InChIKey is CERYSTJXCNLSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO/c1-14-5-7-15(8-6-14)22(27)13-21(16-3-2-4-17(23)11-16)26-18-9-10-19(24)20(25)12-18/h2-12,21,26H,13H2,1H3.
What are the key properties of 3-(3,4-difluoroanilino)-3-(3-fluorophenyl)-1-(4-methylphenyl)propan-1-one?
3-(3,4-difluoroanilino)-3-(3-fluorophenyl)-1-(4-methylphenyl)propan-1-one has a molecular weight of 369.39 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoroanilino)-3-(3-fluorophenyl)-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 25145499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).