4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane

C20H26ClF3 — CID 166121933

IUPAC4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane
SMILESCC.CC(C)c1ccc(Cl)cc1F.CC(C)c1ccc(F)cc1F
InChIInChI=1S/C9H10ClF.C9H10F2.C2H6/c2*1-6(2)8-4-3-7(10)5-9(8)11;1-2/h2*3-6H,1-2H3;1-2H3
InChIKeySZFLNJJSFDHSRI-UHFFFAOYSA-N
MW358.88 g/mol
LogP7.72
Rot. Bonds2

About 4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane

4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane (PubChem CID 166121933) has the molecular formula C20H26ClF3 and a molecular weight of 358.88 g/mol. Its IUPAC name is 4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane.

Molecular Properties

Compound Name4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane
PubChem CID166121933
Molecular FormulaC20H26ClF3
Molecular Weight358.88 g/mol
Exact Mass358.17
IUPAC Name4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane
SMILESCC.CC(C)c1ccc(Cl)cc1F.CC(C)c1ccc(F)cc1F
InChIInChI=1S/C9H10ClF.C9H10F2.C2H6/c2*1-6(2)8-4-3-7(10)5-9(8)11;1-2/h2*3-6H,1-2H3;1-2H3
InChIKeySZFLNJJSFDHSRI-UHFFFAOYSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.88
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

cumene;2,4-difluoro-1-propan-2-ylbenzene
CID 156717467
2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
CID 142425604
[(1S)-1-(2,4-difluorophenyl)ethyl]azanium chloride
CID 89251980
(4-chloro-2-methylphenyl)-(2,4-difluorophenyl)methanamine
CID 114027936
1-[chloro-(5-chloro-2-methylphenyl)methyl]-2,4-difluorobenzene
CID 82890318
2,4-difluoro-1-[(2R)-3-methylbutan-2-yl]benzene
CID 121459140
1-butan-2-yl-4-chloro-2-fluorobenzene
CID 54159004
(1R)-1-(4-chloro-2-fluorophenyl)-N-methylethanamine
CID 55276652
(2-chloro-5-fluorophenyl)-(4-chloro-2-fluorophenyl)methanol
CID 105394068
2-fluoro-4-(3-fluoro-4-propan-2-ylphenyl)-1-propan-2-ylbenzene
CID 58823318
1-[chloro-(2,4-difluorophenyl)methyl]-2,4-difluorobenzene
CID 61086405
1-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 63081771

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane?
The IUPAC name of 4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane (CID 166121933) is 4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane.
What is the SMILES notation for 4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane?
The canonical SMILES for 4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane is CC.CC(C)c1ccc(Cl)cc1F.CC(C)c1ccc(F)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane?
The InChIKey is SZFLNJJSFDHSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF.C9H10F2.C2H6/c2*1-6(2)8-4-3-7(10)5-9(8)11;1-2/h2*3-6H,1-2H3;1-2H3.
What are the key properties of 4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane?
4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane has a molecular weight of 358.88 g/mol, XLogP of 7.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane is sourced from PubChem (CID 166121933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).