1-chloro-2,5-difluoro-4-methylbenzene;1-chloro-2,3-difluoro-4-propan-2-ylbenzene;ethane

C20H26Cl2F4 — CID 166123385

IUPAC1-chloro-2,5-difluoro-4-methylbenzene;1-chloro-2,3-difluoro-4-propan-2-ylbenzene;ethane
SMILESCC.CC.CC(C)c1ccc(Cl)c(F)c1F.Cc1cc(F)c(Cl)cc1F
InChIInChI=1S/C9H9ClF2.C7H5ClF2.2C2H6/c1-5(2)6-3-4-7(10)9(12)8(6)11;1-4-2-7(10)5(8)3-6(4)9;2*1-2/h3-5H,1-2H3;2-3H,1H3;2*1-2H3
InChIKeyLXGTVDIUSCSJHI-UHFFFAOYSA-N
MW413.33 g/mol
LogP8.72
Rot. Bonds1

About 1-chloro-2,5-difluoro-4-methylbenzene;1-chloro-2,3-difluoro-4-propan-2-ylbenzene;ethane

1-chloro-2,5-difluoro-4-methylbenzene;1-chloro-2,3-difluoro-4-propan-2-ylbenzene;ethane (PubChem CID 166123385) has the molecular formula C20H26Cl2F4 and a molecular weight of 413.33 g/mol. Its IUPAC name is 1-chloro-2,5-difluoro-4-methylbenzene;1-chloro-2,3-difluoro-4-propan-2-ylbenzene;ethane.

Molecular Properties

Compound Name1-chloro-2,5-difluoro-4-methylbenzene;1-chloro-2,3-difluoro-4-propan-2-ylbenzene;ethane
PubChem CID166123385
Molecular FormulaC20H26Cl2F4
Molecular Weight413.33 g/mol
Exact Mass412.13
IUPAC Name1-chloro-2,5-difluoro-4-methylbenzene;1-chloro-2,3-difluoro-4-propan-2-ylbenzene;ethane
SMILESCC.CC.CC(C)c1ccc(Cl)c(F)c1F.Cc1cc(F)c(Cl)cc1F
InChIInChI=1S/C9H9ClF2.C7H5ClF2.2C2H6/c1-5(2)6-3-4-7(10)9(12)8(6)11;1-4-2-7(10)5(8)3-6(4)9;2*1-2/h3-5H,1-2H3;2-3H,1H3;2*1-2H3
InChIKeyLXGTVDIUSCSJHI-UHFFFAOYSA-N
XLogP8.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.33
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,5-difluoro-4-methylbenzene;1-chloro-2,3-difluoro-4-propan-2-ylbenzene;ethane?
The IUPAC name of 1-chloro-2,5-difluoro-4-methylbenzene;1-chloro-2,3-difluoro-4-propan-2-ylbenzene;ethane (CID 166123385) is 1-chloro-2,5-difluoro-4-methylbenzene;1-chloro-2,3-difluoro-4-propan-2-ylbenzene;ethane.
What is the SMILES notation for 1-chloro-2,5-difluoro-4-methylbenzene;1-chloro-2,3-difluoro-4-propan-2-ylbenzene;ethane?
The canonical SMILES for 1-chloro-2,5-difluoro-4-methylbenzene;1-chloro-2,3-difluoro-4-propan-2-ylbenzene;ethane is CC.CC.CC(C)c1ccc(Cl)c(F)c1F.Cc1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-chloro-2,5-difluoro-4-methylbenzene;1-chloro-2,3-difluoro-4-propan-2-ylbenzene;ethane?
The InChIKey is LXGTVDIUSCSJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2.C7H5ClF2.2C2H6/c1-5(2)6-3-4-7(10)9(12)8(6)11;1-4-2-7(10)5(8)3-6(4)9;2*1-2/h3-5H,1-2H3;2-3H,1H3;2*1-2H3.
What are the key properties of 1-chloro-2,5-difluoro-4-methylbenzene;1-chloro-2,3-difluoro-4-propan-2-ylbenzene;ethane?
1-chloro-2,5-difluoro-4-methylbenzene;1-chloro-2,3-difluoro-4-propan-2-ylbenzene;ethane has a molecular weight of 413.33 g/mol, XLogP of 8.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,5-difluoro-4-methylbenzene;1-chloro-2,3-difluoro-4-propan-2-ylbenzene;ethane is sourced from PubChem (CID 166123385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).