1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene

C16H15Cl2F — CID 79453237

IUPAC1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene
SMILESFc1cccc(C(CCl)(CCl)Cc2ccccc2)c1
InChIInChI=1S/C16H15Cl2F/c17-11-16(12-18,10-13-5-2-1-3-6-13)14-7-4-8-15(19)9-14/h1-9H,10-12H2
InChIKeyUOOHPHXJUUHHCY-UHFFFAOYSA-N
MW297.20 g/mol
LogP4.78
Rot. Bonds5

About 1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene

1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene (PubChem CID 79453237) has the molecular formula C16H15Cl2F and a molecular weight of 297.20 g/mol. Its IUPAC name is 1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene.

Molecular Properties

Compound Name1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene
PubChem CID79453237
Molecular FormulaC16H15Cl2F
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene
SMILESFc1cccc(C(CCl)(CCl)Cc2ccccc2)c1
InChIInChI=1S/C16H15Cl2F/c17-11-16(12-18,10-13-5-2-1-3-6-13)14-7-4-8-15(19)9-14/h1-9H,10-12H2
InChIKeyUOOHPHXJUUHHCY-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-3-methylbenzene
CID 79453748
1,2-dichloro-4-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]benzene
CID 79444036
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene
CID 79453063
2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376123
1-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2,4-difluorobenzene
CID 79448258
1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453395
2-(aminomethyl)-3-(4-chlorophenyl)-2-(3-fluorophenyl)propan-1-ol
CID 106507025
1-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453905
1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene
CID 79453317
2-(aminomethyl)-3-(3-fluorophenyl)-2-phenylpropan-1-ol
CID 106508050
2-(3-fluorophenyl)-2-[(3-methoxyphenyl)methyl]propane-1,3-diol
CID 79445073
2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene
CID 79452893

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene?
The IUPAC name of 1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene (CID 79453237) is 1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene.
What is the SMILES notation for 1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene?
The canonical SMILES for 1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene is Fc1cccc(C(CCl)(CCl)Cc2ccccc2)c1.
What is the InChIKey of 1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene?
The InChIKey is UOOHPHXJUUHHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F/c17-11-16(12-18,10-13-5-2-1-3-6-13)14-7-4-8-15(19)9-14/h1-9H,10-12H2.
What are the key properties of 1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene?
1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene has a molecular weight of 297.20 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene is sourced from PubChem (CID 79453237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).