1-tert-butyl-3,5-difluorobenzene;1-ethyl-4-(trifluoromethyl)benzene;propane

C22H29F5 — CID 156743103

IUPAC1-tert-butyl-3,5-difluorobenzene;1-ethyl-4-(trifluoromethyl)benzene;propane
SMILESCC(C)(C)c1cc(F)cc(F)c1.CCC.CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H12F2.C9H9F3.C3H8/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-2-7-3-5-8(6-4-7)9(10,11)12;1-3-2/h4-6H,1-3H3;3-6H,2H2,1H3;3H2,1-2H3
InChIKeyLPSXWIJQEGBSSY-UHFFFAOYSA-N
MW388.46 g/mol
LogP7.95
Rot. Bonds1

About 1-tert-butyl-3,5-difluorobenzene;1-ethyl-4-(trifluoromethyl)benzene;propane

1-tert-butyl-3,5-difluorobenzene;1-ethyl-4-(trifluoromethyl)benzene;propane (PubChem CID 156743103) has the molecular formula C22H29F5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-tert-butyl-3,5-difluorobenzene;1-ethyl-4-(trifluoromethyl)benzene;propane.

Molecular Properties

Compound Name1-tert-butyl-3,5-difluorobenzene;1-ethyl-4-(trifluoromethyl)benzene;propane
PubChem CID156743103
Molecular FormulaC22H29F5
Molecular Weight388.46 g/mol
Exact Mass388.22
IUPAC Name1-tert-butyl-3,5-difluorobenzene;1-ethyl-4-(trifluoromethyl)benzene;propane
SMILESCC(C)(C)c1cc(F)cc(F)c1.CCC.CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H12F2.C9H9F3.C3H8/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-2-7-3-5-8(6-4-7)9(10,11)12;1-3-2/h4-6H,1-3H3;3-6H,2H2,1H3;3H2,1-2H3
InChIKeyLPSXWIJQEGBSSY-UHFFFAOYSA-N
XLogP7.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
CID 19095059
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513
1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene
CID 22975209
1-tert-butyl-4-ethylbenzene
CID 157359507
1-ethyl-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 76576198
1-[bis(4-ethylphenyl)methyl]-4-(trifluoromethyl)benzene
CID 142535811
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
2-(3-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 62621068
1-ethyl-4-(2-fluorobutan-2-yl)benzene
CID 89336588
1-ethyl-4-[4-(2-fluoropropan-2-yl)phenyl]benzene
CID 142025123
1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 14921472
4-fluoro-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 29299136

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-difluorobenzene;1-ethyl-4-(trifluoromethyl)benzene;propane?
The IUPAC name of 1-tert-butyl-3,5-difluorobenzene;1-ethyl-4-(trifluoromethyl)benzene;propane (CID 156743103) is 1-tert-butyl-3,5-difluorobenzene;1-ethyl-4-(trifluoromethyl)benzene;propane.
What is the SMILES notation for 1-tert-butyl-3,5-difluorobenzene;1-ethyl-4-(trifluoromethyl)benzene;propane?
The canonical SMILES for 1-tert-butyl-3,5-difluorobenzene;1-ethyl-4-(trifluoromethyl)benzene;propane is CC(C)(C)c1cc(F)cc(F)c1.CCC.CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-tert-butyl-3,5-difluorobenzene;1-ethyl-4-(trifluoromethyl)benzene;propane?
The InChIKey is LPSXWIJQEGBSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2.C9H9F3.C3H8/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-2-7-3-5-8(6-4-7)9(10,11)12;1-3-2/h4-6H,1-3H3;3-6H,2H2,1H3;3H2,1-2H3.
What are the key properties of 1-tert-butyl-3,5-difluorobenzene;1-ethyl-4-(trifluoromethyl)benzene;propane?
1-tert-butyl-3,5-difluorobenzene;1-ethyl-4-(trifluoromethyl)benzene;propane has a molecular weight of 388.46 g/mol, XLogP of 7.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-difluorobenzene;1-ethyl-4-(trifluoromethyl)benzene;propane is sourced from PubChem (CID 156743103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).