1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene

C12H13F5O — CID 59192723

IUPAC1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESCC(C)(C)c1cc(F)cc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C12H13F5O/c1-11(2,3)7-4-8(13)6-9(5-7)18-12(16,17)10(14)15/h4-6,10H,1-3H3
InChIKeyPAZVINXTTJQXCH-UHFFFAOYSA-N
MW268.22 g/mol
LogP4.36
Rot. Bonds3

About 1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene

1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene (PubChem CID 59192723) has the molecular formula C12H13F5O and a molecular weight of 268.22 g/mol. Its IUPAC name is 1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene.

Molecular Properties

Compound Name1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene
PubChem CID59192723
Molecular FormulaC12H13F5O
Molecular Weight268.22 g/mol
Exact Mass268.09
IUPAC Name1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESCC(C)(C)c1cc(F)cc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C12H13F5O/c1-11(2,3)7-4-8(13)6-9(5-7)18-12(16,17)10(14)15/h4-6,10H,1-3H3
InChIKeyPAZVINXTTJQXCH-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl
CID 20654145
3-(Trifluoromethyl)anisole
CID 96691
3-Ethoxytoluene
CID 69305
p-tert-Butylphenetole
CID 28439
1-Ethyl-3-methoxybenzene
CID 66353
Benzene, 1-methyl-3-(1,1,2,2-tetrafluoroethoxy)-
CID 74438
Benzene, 5-[difluoro[(trans,trans)-4'-propyl[1,1'-bicyclohexyl]-4-yl]methoxy]-1,2,3-trifluoro-
CID 11350229
(trans,trans)-5-((4'-Ethyl(1,1'-bicyclohexyl)-4-yl)-difluormethoxy)-1,2,3-trifluorbenzene
CID 15430973
4-Fluoro-3-methylanisole
CID 137546
1-(Phenylmethoxy)-3-(trifluoromethyl)benzene
CID 2735991
2-Fluoro-5-methylanisole
CID 2737372
3,5-Bis(trifluoromethyl)anisole
CID 2737804

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene?
The IUPAC name of 1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene (CID 59192723) is 1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene.
What is the SMILES notation for 1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene?
The canonical SMILES for 1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene is CC(C)(C)c1cc(F)cc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene?
The InChIKey is PAZVINXTTJQXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5O/c1-11(2,3)7-4-8(13)6-9(5-7)18-12(16,17)10(14)15/h4-6,10H,1-3H3.
What are the key properties of 1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene?
1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene has a molecular weight of 268.22 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzene is sourced from PubChem (CID 59192723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).