2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene

C20H25F5 — CID 156727058

IUPAC2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene
SMILESCC.CC(C)Cc1ccc(F)cc1F.CCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H12F2.C8H7F3.C2H6/c1-7(2)5-8-3-4-9(11)6-10(8)12;1-2-5-3-6(9)8(11)7(10)4-5;1-2/h3-4,6-7H,5H2,1-2H3;3-4H,2H2,1H3;1-2H3
InChIKeyYURBGXBLOHUSBB-UHFFFAOYSA-N
MW360.41 g/mol
LogP6.86
Rot. Bonds3

About 2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene

2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene (PubChem CID 156727058) has the molecular formula C20H25F5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene
PubChem CID156727058
Molecular FormulaC20H25F5
Molecular Weight360.41 g/mol
Exact Mass360.19
IUPAC Name2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene
SMILESCC.CC(C)Cc1ccc(F)cc1F.CCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H12F2.C8H7F3.C2H6/c1-7(2)5-8-3-4-9(11)6-10(8)12;1-2-5-3-6(9)8(11)7(10)4-5;1-2/h3-4,6-7H,5H2,1-2H3;3-4H,2H2,1H3;1-2H3
InChIKeyYURBGXBLOHUSBB-UHFFFAOYSA-N
XLogP6.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;1,2,3-trifluoro-5-(2-methylpropyl)benzene
CID 145128003
1-(2,4-difluorophenyl)propan-2-amine;hydrochloride
CID 155973682
1-(2,4-difluorophenyl)butan-2-ol
CID 23056492
1-(2,4-difluorophenyl)-N-ethylpropan-2-amine
CID 62195914
1-(bromomethyl)-4-ethyl-2-fluorobenzene
CID 91883092
2-fluoro-4-methyl-1-(2-methylpropyl)benzene
CID 59283432
1-(3-chloro-2-ethylbutyl)-2,4-difluorobenzene
CID 63461285
5-fluoro-2-(2-methylpropyl)aniline
CID 105433538
2-fluoro-4-(2-methylpropyl)-1-propylbenzene
CID 58333438
1-(2,4-difluorophenyl)-3,3-dimethylbutan-2-amine
CID 62195909
1,3-bis(2,4-difluorophenyl)propan-2-amine
CID 64561196
3-(2,4-difluorophenyl)-1,1-difluoro-N-methylpropan-2-amine
CID 103759864

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene?
The IUPAC name of 2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene (CID 156727058) is 2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene.
What is the SMILES notation for 2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene?
The canonical SMILES for 2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene is CC.CC(C)Cc1ccc(F)cc1F.CCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene?
The InChIKey is YURBGXBLOHUSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2.C8H7F3.C2H6/c1-7(2)5-8-3-4-9(11)6-10(8)12;1-2-5-3-6(9)8(11)7(10)4-5;1-2/h3-4,6-7H,5H2,1-2H3;3-4H,2H2,1H3;1-2H3.
What are the key properties of 2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene?
2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene has a molecular weight of 360.41 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-(2-methylpropyl)benzene;ethane;5-ethyl-1,2,3-trifluorobenzene is sourced from PubChem (CID 156727058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).