2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one

C19H18Cl2F2O — CID 139716581

IUPAC2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one
SMILESO=C(C(Cl)(CF)Cc1ccccc1)C(Cl)(CF)Cc1ccccc1
InChIInChI=1S/C19H18Cl2F2O/c20-18(13-22,11-15-7-3-1-4-8-15)17(24)19(21,14-23)12-16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyIRQDQKZVAWDEEB-UHFFFAOYSA-N
MW371.25 g/mol
LogP4.94
Rot. Bonds8

About 2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one

2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one (PubChem CID 139716581) has the molecular formula C19H18Cl2F2O and a molecular weight of 371.25 g/mol. Its IUPAC name is 2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one.

Molecular Properties

Compound Name2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one
PubChem CID139716581
Molecular FormulaC19H18Cl2F2O
Molecular Weight371.25 g/mol
Exact Mass370.07
IUPAC Name2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one
SMILESO=C(C(Cl)(CF)Cc1ccccc1)C(Cl)(CF)Cc1ccccc1
InChIInChI=1S/C19H18Cl2F2O/c20-18(13-22,11-15-7-3-1-4-8-15)17(24)19(21,14-23)12-16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyIRQDQKZVAWDEEB-UHFFFAOYSA-N
XLogP4.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one
CID 15444576
2,2-dichloro-3-phenylpropanamide
CID 21425793
(2R)-2-amino-2-chloro-3-phenylpropanoic acid
CID 21116120
2,2-difluoro-3-phenylpropanoic acid
CID 69365338
(1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate
CID 175549972
2-benzyl-3-chloro-2,3-dihydroxybutanedioic acid
CID 142633010
(2R)-2-amino-2-fluoro-3-phenylpropanoic acid
CID 54456970
4,4-difluoro-3-oxo-5-phenylpentanoic acid
CID 118342949
[2-(1,1-difluoro-2-phenylethyl)sulfonyl-2,2-difluoroethyl]benzene
CID 141041544
methyl 2-benzyl-4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoate
CID 68941848
2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride
CID 146469643
(2R)-2-(dihydroxyamino)-2-fluoro-3-phenylpropanoic acid
CID 87566865

Frequently Asked Questions

What is the IUPAC name of 2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one?
The IUPAC name of 2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one (CID 139716581) is 2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one.
What is the SMILES notation for 2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one?
The canonical SMILES for 2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one is O=C(C(Cl)(CF)Cc1ccccc1)C(Cl)(CF)Cc1ccccc1.
What is the InChIKey of 2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one?
The InChIKey is IRQDQKZVAWDEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F2O/c20-18(13-22,11-15-7-3-1-4-8-15)17(24)19(21,14-23)12-16-9-5-2-6-10-16/h1-10H,11-14H2.
What are the key properties of 2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one?
2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one has a molecular weight of 371.25 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one is sourced from PubChem (CID 139716581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).