2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene

C16H14ClF3 — CID 82816267

IUPAC2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene
SMILESCc1cc(C(Cl)c2c(F)ccc(C)c2F)cc(C)c1F
InChIInChI=1S/C16H14ClF3/c1-8-4-5-12(18)13(16(8)20)14(17)11-6-9(2)15(19)10(3)7-11/h4-7,14H,1-3H3
InChIKeyXXHACSUNKWNMHX-UHFFFAOYSA-N
MW298.74 g/mol
LogP5.36
Rot. Bonds2

About 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene

2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene (PubChem CID 82816267) has the molecular formula C16H14ClF3 and a molecular weight of 298.74 g/mol. Its IUPAC name is 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene
PubChem CID82816267
Molecular FormulaC16H14ClF3
Molecular Weight298.74 g/mol
Exact Mass298.07
IUPAC Name2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene
SMILESCc1cc(C(Cl)c2c(F)ccc(C)c2F)cc(C)c1F
InChIInChI=1S/C16H14ClF3/c1-8-4-5-12(18)13(16(8)20)14(17)11-6-9(2)15(19)10(3)7-11/h4-7,14H,1-3H3
InChIKeyXXHACSUNKWNMHX-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.74
LogP ≤ 55.36
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

2-[chloro-(4-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816333
2-[chloro-(4-propan-2-ylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82815966
1-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene
CID 82816424
2-[chloro-(2,4-difluorophenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82816483
6-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 82799538
2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82799527
5-[chloro-(2,3-difluorophenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65297096
5-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65296595
2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82799142
5-[chloro-(3,5-dibromophenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 107980953
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 55200409
2-bromo-3-chloro-5-[chloro-(2,6-difluoro-3-methylphenyl)methyl]thiophene
CID 82816642

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The IUPAC name of 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene (CID 82816267) is 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene.
What is the SMILES notation for 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The canonical SMILES for 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene is Cc1cc(C(Cl)c2c(F)ccc(C)c2F)cc(C)c1F.
What is the InChIKey of 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene?
The InChIKey is XXHACSUNKWNMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3/c1-8-4-5-12(18)13(16(8)20)14(17)11-6-9(2)15(19)10(3)7-11/h4-7,14H,1-3H3.
What are the key properties of 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene?
2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene has a molecular weight of 298.74 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene is sourced from PubChem (CID 82816267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).