1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene

C17H17Cl2F — CID 115482870

IUPAC1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene
SMILESCCc1ccc(C(Cl)c2cccc(Cl)c2F)cc1CC
InChIInChI=1S/C17H17Cl2F/c1-3-11-8-9-13(10-12(11)4-2)16(19)14-6-5-7-15(18)17(14)20/h5-10,16H,3-4H2,1-2H3
InChIKeyQCCVZPSDAPLELZ-UHFFFAOYSA-N
MW311.23 g/mol
LogP5.93
Rot. Bonds4

About 1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene

1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene (PubChem CID 115482870) has the molecular formula C17H17Cl2F and a molecular weight of 311.23 g/mol. Its IUPAC name is 1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene
PubChem CID115482870
Molecular FormulaC17H17Cl2F
Molecular Weight311.23 g/mol
Exact Mass310.07
IUPAC Name1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene
SMILESCCc1ccc(C(Cl)c2cccc(Cl)c2F)cc1CC
InChIInChI=1S/C17H17Cl2F/c1-3-11-8-9-13(10-12(11)4-2)16(19)14-6-5-7-15(18)17(14)20/h5-10,16H,3-4H2,1-2H3
InChIKeyQCCVZPSDAPLELZ-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.23
LogP ≤ 55.93
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-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-methylbenzene
CID 107099347
1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene
CID 115482844
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene
CID 81263058
1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene
CID 115482894
1-[2-chloro-2-(3,4-diethylphenyl)ethyl]-2,3-difluorobenzene
CID 115482884
(3,4-dichlorophenyl)-(3,4-diethylphenyl)methanamine
CID 115481980
1-(3-bromo-2-fluorophenyl)-1-(3,4-diethylphenyl)-N-methylmethanamine
CID 107950854
2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene
CID 115482974
1-chloro-2-fluoro-3-[(2S)-3-methylbutan-2-yl]benzene
CID 147465889
(2-bromo-3-fluorophenyl)-(3,4-diethylphenyl)methanol
CID 115482749
4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene
CID 115483069
1-(3-chloro-2-fluorophenyl)pentan-1-amine
CID 64713451

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene?
The IUPAC name of 1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene (CID 115482870) is 1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene.
What is the SMILES notation for 1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene?
The canonical SMILES for 1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene is CCc1ccc(C(Cl)c2cccc(Cl)c2F)cc1CC.
What is the InChIKey of 1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene?
The InChIKey is QCCVZPSDAPLELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F/c1-3-11-8-9-13(10-12(11)4-2)16(19)14-6-5-7-15(18)17(14)20/h5-10,16H,3-4H2,1-2H3.
What are the key properties of 1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene?
1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene has a molecular weight of 311.23 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene is sourced from PubChem (CID 115482870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).