1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene

C17H17ClF2 — CID 115482894

IUPAC1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene
SMILESCCc1ccc(C(Cl)c2cc(F)cc(F)c2)cc1CC
InChIInChI=1S/C17H17ClF2/c1-3-11-5-6-13(7-12(11)4-2)17(18)14-8-15(19)10-16(20)9-14/h5-10,17H,3-4H2,1-2H3
InChIKeyVEEJNXUTHLQXHM-UHFFFAOYSA-N
MW294.77 g/mol
LogP5.42
Rot. Bonds4

About 1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene

1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene (PubChem CID 115482894) has the molecular formula C17H17ClF2 and a molecular weight of 294.77 g/mol. Its IUPAC name is 1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene
PubChem CID115482894
Molecular FormulaC17H17ClF2
Molecular Weight294.77 g/mol
Exact Mass294.10
IUPAC Name1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene
SMILESCCc1ccc(C(Cl)c2cc(F)cc(F)c2)cc1CC
InChIInChI=1S/C17H17ClF2/c1-3-11-5-6-13(7-12(11)4-2)17(18)14-8-15(19)10-16(20)9-14/h5-10,17H,3-4H2,1-2H3
InChIKeyVEEJNXUTHLQXHM-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.77
LogP ≤ 55.42
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-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene
CID 115482844
5-[chloro-(3,4-diethylphenyl)methyl]-2,3-dihydro-1H-indene
CID 115482816
1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene
CID 115482870
1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene
CID 115482935
2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran
CID 113319198
5-[chloro-(3,4-diethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 115482879
1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-methylbenzene
CID 107099347
1-bromo-4-[bromo-(3,4-diethylphenyl)methyl]-2-fluorobenzene
CID 115483032
4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene
CID 115482880
1-[2-chloro-2-(3,4-diethylphenyl)ethyl]-2,3-difluorobenzene
CID 115482884
1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-3,5-difluorobenzene
CID 61085120
4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene
CID 115482997

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene?
The IUPAC name of 1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene (CID 115482894) is 1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene?
The canonical SMILES for 1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene is CCc1ccc(C(Cl)c2cc(F)cc(F)c2)cc1CC.
What is the InChIKey of 1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene?
The InChIKey is VEEJNXUTHLQXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2/c1-3-11-5-6-13(7-12(11)4-2)17(18)14-8-15(19)10-16(20)9-14/h5-10,17H,3-4H2,1-2H3.
What are the key properties of 1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene?
1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene has a molecular weight of 294.77 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene is sourced from PubChem (CID 115482894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).