3-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)methyl]-3-methyloxetane

C15H18F4O — CID 139482953

IUPAC3-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)methyl]-3-methyloxetane
SMILESCC1(Cc2c(F)c(F)c(C(C)(C)C)c(F)c2F)COC1
InChIInChI=1S/C15H18F4O/c1-14(2,3)9-12(18)10(16)8(11(17)13(9)19)5-15(4)6-20-7-15/h5-7H2,1-4H3
InChIKeyJUMKEVFHVPHODA-UHFFFAOYSA-N
MW290.30 g/mol
LogP4.12
Rot. Bonds2

About 3-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)methyl]-3-methyloxetane

3-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)methyl]-3-methyloxetane (PubChem CID 139482953) has the molecular formula C15H18F4O and a molecular weight of 290.30 g/mol. Its IUPAC name is 3-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)methyl]-3-methyloxetane.

Molecular Properties

Compound Name3-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)methyl]-3-methyloxetane
PubChem CID139482953
Molecular FormulaC15H18F4O
Molecular Weight290.30 g/mol
Exact Mass290.13
IUPAC Name3-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)methyl]-3-methyloxetane
SMILESCC1(Cc2c(F)c(F)c(C(C)(C)C)c(F)c2F)COC1
InChIInChI=1S/C15H18F4O/c1-14(2,3)9-12(18)10(16)8(11(17)13(9)19)5-15(4)6-20-7-15/h5-7H2,1-4H3
InChIKeyJUMKEVFHVPHODA-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)methyl]-3-methyloxetane?
The IUPAC name of 3-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)methyl]-3-methyloxetane (CID 139482953) is 3-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)methyl]-3-methyloxetane.
What is the SMILES notation for 3-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)methyl]-3-methyloxetane?
The canonical SMILES for 3-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)methyl]-3-methyloxetane is CC1(Cc2c(F)c(F)c(C(C)(C)C)c(F)c2F)COC1.
What is the InChIKey of 3-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)methyl]-3-methyloxetane?
The InChIKey is JUMKEVFHVPHODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4O/c1-14(2,3)9-12(18)10(16)8(11(17)13(9)19)5-15(4)6-20-7-15/h5-7H2,1-4H3.
What are the key properties of 3-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)methyl]-3-methyloxetane?
3-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)methyl]-3-methyloxetane has a molecular weight of 290.30 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)methyl]-3-methyloxetane is sourced from PubChem (CID 139482953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).