3-tert-butyl-1-chloro-2,4-difluorobenzene;2-tert-butyl-1,3-diethyl-5-methylbenzene;2-tert-butyl-1,3,4-trifluorobenzene;2-tert-butyl-1,3,5-trifluorobenzene;bis(2-tert-butyl-1,3,5-trimethylbenzene)

C71H97ClF8 — CID 158553483

IUPAC3-tert-butyl-1-chloro-2,4-difluorobenzene;2-tert-butyl-1,3-diethyl-5-methylbenzene;2-tert-butyl-1,3,4-trifluorobenzene;2-tert-butyl-1,3,5-trifluorobenzene;bis(2-tert-butyl-1,3,5-trimethylbenzene)
SMILESCC(C)(C)c1c(F)cc(F)cc1F.CC(C)(C)c1c(F)ccc(Cl)c1F.CC(C)(C)c1c(F)ccc(F)c1F.CCc1cc(C)cc(CC)c1C(C)(C)C.Cc1cc(C)c(C(C)(C)C)c(C)c1.Cc1cc(C)c(C(C)(C)C)c(C)c1
InChIInChI=1S/C15H24.2C13H20.C10H11ClF2.2C10H11F3/c1-7-12-9-11(3)10-13(8-2)14(12)15(4,5)6;2*1-9-7-10(2)12(11(3)8-9)13(4,5)6;1-10(2,3)8-7(12)5-4-6(11)9(8)13;1-10(2,3)9-7(12)4-6(11)5-8(9)13;1-10(2,3)8-6(11)4-5-7(12)9(8)13/h9-10H,7-8H2,1-6H3;2*7-8H,1-6H3;3*4-5H,1-3H3
InChIKeyHPZQLWCFIYCQFR-UHFFFAOYSA-N
MW1137.99 g/mol
LogP22.95
Rot. Bonds2

About 3-tert-butyl-1-chloro-2,4-difluorobenzene;2-tert-butyl-1,3-diethyl-5-methylbenzene;2-tert-butyl-1,3,4-trifluorobenzene;2-tert-butyl-1,3,5-trifluorobenzene;bis(2-tert-butyl-1,3,5-trimethylbenzene)

3-tert-butyl-1-chloro-2,4-difluorobenzene;2-tert-butyl-1,3-diethyl-5-methylbenzene;2-tert-butyl-1,3,4-trifluorobenzene;2-tert-butyl-1,3,5-trifluorobenzene;bis(2-tert-butyl-1,3,5-trimethylbenzene) (PubChem CID 158553483) has the molecular formula C71H97ClF8 and a molecular weight of 1137.99 g/mol. Its IUPAC name is 3-tert-butyl-1-chloro-2,4-difluorobenzene;2-tert-butyl-1,3-diethyl-5-methylbenzene;2-tert-butyl-1,3,4-trifluorobenzene;2-tert-butyl-1,3,5-trifluorobenzene;bis(2-tert-butyl-1,3,5-trimethylbenzene).

Molecular Properties

Compound Name3-tert-butyl-1-chloro-2,4-difluorobenzene;2-tert-butyl-1,3-diethyl-5-methylbenzene;2-tert-butyl-1,3,4-trifluorobenzene;2-tert-butyl-1,3,5-trifluorobenzene;bis(2-tert-butyl-1,3,5-trimethylbenzene)
PubChem CID158553483
Molecular FormulaC71H97ClF8
Molecular Weight1137.99 g/mol
Exact Mass1136.72
IUPAC Name3-tert-butyl-1-chloro-2,4-difluorobenzene;2-tert-butyl-1,3-diethyl-5-methylbenzene;2-tert-butyl-1,3,4-trifluorobenzene;2-tert-butyl-1,3,5-trifluorobenzene;bis(2-tert-butyl-1,3,5-trimethylbenzene)
SMILESCC(C)(C)c1c(F)cc(F)cc1F.CC(C)(C)c1c(F)ccc(Cl)c1F.CC(C)(C)c1c(F)ccc(F)c1F.CCc1cc(C)cc(CC)c1C(C)(C)C.Cc1cc(C)c(C(C)(C)C)c(C)c1.Cc1cc(C)c(C(C)(C)C)c(C)c1
InChIInChI=1S/C15H24.2C13H20.C10H11ClF2.2C10H11F3/c1-7-12-9-11(3)10-13(8-2)14(12)15(4,5)6;2*1-9-7-10(2)12(11(3)8-9)13(4,5)6;1-10(2,3)8-7(12)5-4-6(11)9(8)13;1-10(2,3)9-7(12)4-6(11)5-8(9)13;1-10(2,3)8-6(11)4-5-7(12)9(8)13/h9-10H,7-8H2,1-6H3;2*7-8H,1-6H3;3*4-5H,1-3H3
InChIKeyHPZQLWCFIYCQFR-UHFFFAOYSA-N
XLogP22.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.99
LogP ≤ 522.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-chloro-2,4-difluorobenzene;2-tert-butyl-1,3-diethyl-5-methylbenzene;2-tert-butyl-1,3,4-trifluorobenzene;2-tert-butyl-1,3,5-trifluorobenzene;bis(2-tert-butyl-1,3,5-trimethylbenzene)?
The IUPAC name of 3-tert-butyl-1-chloro-2,4-difluorobenzene;2-tert-butyl-1,3-diethyl-5-methylbenzene;2-tert-butyl-1,3,4-trifluorobenzene;2-tert-butyl-1,3,5-trifluorobenzene;bis(2-tert-butyl-1,3,5-trimethylbenzene) (CID 158553483) is 3-tert-butyl-1-chloro-2,4-difluorobenzene;2-tert-butyl-1,3-diethyl-5-methylbenzene;2-tert-butyl-1,3,4-trifluorobenzene;2-tert-butyl-1,3,5-trifluorobenzene;bis(2-tert-butyl-1,3,5-trimethylbenzene).
What is the SMILES notation for 3-tert-butyl-1-chloro-2,4-difluorobenzene;2-tert-butyl-1,3-diethyl-5-methylbenzene;2-tert-butyl-1,3,4-trifluorobenzene;2-tert-butyl-1,3,5-trifluorobenzene;bis(2-tert-butyl-1,3,5-trimethylbenzene)?
The canonical SMILES for 3-tert-butyl-1-chloro-2,4-difluorobenzene;2-tert-butyl-1,3-diethyl-5-methylbenzene;2-tert-butyl-1,3,4-trifluorobenzene;2-tert-butyl-1,3,5-trifluorobenzene;bis(2-tert-butyl-1,3,5-trimethylbenzene) is CC(C)(C)c1c(F)cc(F)cc1F.CC(C)(C)c1c(F)ccc(Cl)c1F.CC(C)(C)c1c(F)ccc(F)c1F.CCc1cc(C)cc(CC)c1C(C)(C)C.Cc1cc(C)c(C(C)(C)C)c(C)c1.Cc1cc(C)c(C(C)(C)C)c(C)c1.
What is the InChIKey of 3-tert-butyl-1-chloro-2,4-difluorobenzene;2-tert-butyl-1,3-diethyl-5-methylbenzene;2-tert-butyl-1,3,4-trifluorobenzene;2-tert-butyl-1,3,5-trifluorobenzene;bis(2-tert-butyl-1,3,5-trimethylbenzene)?
The InChIKey is HPZQLWCFIYCQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.2C13H20.C10H11ClF2.2C10H11F3/c1-7-12-9-11(3)10-13(8-2)14(12)15(4,5)6;2*1-9-7-10(2)12(11(3)8-9)13(4,5)6;1-10(2,3)8-7(12)5-4-6(11)9(8)13;1-10(2,3)9-7(12)4-6(11)5-8(9)13;1-10(2,3)8-6(11)4-5-7(12)9(8)13/h9-10H,7-8H2,1-6H3;2*7-8H,1-6H3;3*4-5H,1-3H3.
What are the key properties of 3-tert-butyl-1-chloro-2,4-difluorobenzene;2-tert-butyl-1,3-diethyl-5-methylbenzene;2-tert-butyl-1,3,4-trifluorobenzene;2-tert-butyl-1,3,5-trifluorobenzene;bis(2-tert-butyl-1,3,5-trimethylbenzene)?
3-tert-butyl-1-chloro-2,4-difluorobenzene;2-tert-butyl-1,3-diethyl-5-methylbenzene;2-tert-butyl-1,3,4-trifluorobenzene;2-tert-butyl-1,3,5-trifluorobenzene;bis(2-tert-butyl-1,3,5-trimethylbenzene) has a molecular weight of 1137.99 g/mol, XLogP of 22.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-chloro-2,4-difluorobenzene;2-tert-butyl-1,3-diethyl-5-methylbenzene;2-tert-butyl-1,3,4-trifluorobenzene;2-tert-butyl-1,3,5-trifluorobenzene;bis(2-tert-butyl-1,3,5-trimethylbenzene) is sourced from PubChem (CID 158553483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).