1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene

C18H19ClF2 — CID 63429317

IUPAC1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
SMILESCc1c(C)c(C)c(C(Cl)c2ccc(F)c(F)c2)c(C)c1C
InChIInChI=1S/C18H19ClF2/c1-9-10(2)12(4)17(13(5)11(9)3)18(19)14-6-7-15(20)16(21)8-14/h6-8,18H,1-5H3
InChIKeyRWEMMRCGAUHINR-UHFFFAOYSA-N
MW308.80 g/mol
LogP5.84
Rot. Bonds2

About 1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene

1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene (PubChem CID 63429317) has the molecular formula C18H19ClF2 and a molecular weight of 308.80 g/mol. Its IUPAC name is 1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene.

Molecular Properties

Compound Name1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
PubChem CID63429317
Molecular FormulaC18H19ClF2
Molecular Weight308.80 g/mol
Exact Mass308.11
IUPAC Name1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
SMILESCc1c(C)c(C)c(C(Cl)c2ccc(F)c(F)c2)c(C)c1C
InChIInChI=1S/C18H19ClF2/c1-9-10(2)12(4)17(13(5)11(9)3)18(19)14-6-7-15(20)16(21)8-14/h6-8,18H,1-5H3
InChIKeyRWEMMRCGAUHINR-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.80
LogP ≤ 55.84
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

4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene
CID 63431448
1-[chloro-(3,4-dimethylphenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63429571
1-[chloro-(3,4-difluorophenyl)methyl]-2,3-dimethylbenzene
CID 63431750
1,3-dichloro-5-[chloro-(3,4-difluorophenyl)methyl]benzene
CID 63431317
4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene
CID 61086005
2-[chloro-(3,4-difluorophenyl)methyl]-4-fluoro-1-methylbenzene
CID 63431490
2-bromo-4-[chloro-(3,4-difluorophenyl)methyl]-1-fluorobenzene
CID 79747375
3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran
CID 61084772
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 55200409
1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 2776679
3-chloro-2-[chloro-(3,4-difluorophenyl)methyl]-4-methylthiophene
CID 103404573
1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61085061

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene?
The IUPAC name of 1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene (CID 63429317) is 1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene.
What is the SMILES notation for 1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene?
The canonical SMILES for 1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene is Cc1c(C)c(C)c(C(Cl)c2ccc(F)c(F)c2)c(C)c1C.
What is the InChIKey of 1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene?
The InChIKey is RWEMMRCGAUHINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2/c1-9-10(2)12(4)17(13(5)11(9)3)18(19)14-6-7-15(20)16(21)8-14/h6-8,18H,1-5H3.
What are the key properties of 1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene?
1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene has a molecular weight of 308.80 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(3,4-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene is sourced from PubChem (CID 63429317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).