3-(difluoromethyl)-3-propan-2-yloxetane;3-fluoro-3-propan-2-yloxetane;3-propan-2-yloxetan-3-ol

C19H35F3O4 — CID 176685637

IUPAC3-(difluoromethyl)-3-propan-2-yloxetane;3-fluoro-3-propan-2-yloxetane;3-propan-2-yloxetan-3-ol
SMILESCC(C)C1(C(F)F)COC1.CC(C)C1(F)COC1.CC(C)C1(O)COC1
InChIInChI=1S/C7H12F2O.C6H11FO.C6H12O2/c1-5(2)7(6(8)9)3-10-4-7;2*1-5(2)6(7)3-8-4-6/h5-6H,3-4H2,1-2H3;5H,3-4H2,1-2H3;5,7H,3-4H2,1-2H3
InChIKeyNIOBZQMRXHKDOP-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.71
Rot. Bonds4

About 3-(difluoromethyl)-3-propan-2-yloxetane;3-fluoro-3-propan-2-yloxetane;3-propan-2-yloxetan-3-ol

3-(difluoromethyl)-3-propan-2-yloxetane;3-fluoro-3-propan-2-yloxetane;3-propan-2-yloxetan-3-ol (PubChem CID 176685637) has the molecular formula C19H35F3O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-(difluoromethyl)-3-propan-2-yloxetane;3-fluoro-3-propan-2-yloxetane;3-propan-2-yloxetan-3-ol.

Molecular Properties

Compound Name3-(difluoromethyl)-3-propan-2-yloxetane;3-fluoro-3-propan-2-yloxetane;3-propan-2-yloxetan-3-ol
PubChem CID176685637
Molecular FormulaC19H35F3O4
Molecular Weight384.48 g/mol
Exact Mass384.25
IUPAC Name3-(difluoromethyl)-3-propan-2-yloxetane;3-fluoro-3-propan-2-yloxetane;3-propan-2-yloxetan-3-ol
SMILESCC(C)C1(C(F)F)COC1.CC(C)C1(F)COC1.CC(C)C1(O)COC1
InChIInChI=1S/C7H12F2O.C6H11FO.C6H12O2/c1-5(2)7(6(8)9)3-10-4-7;2*1-5(2)6(7)3-8-4-6/h5-6H,3-4H2,1-2H3;5H,3-4H2,1-2H3;5,7H,3-4H2,1-2H3
InChIKeyNIOBZQMRXHKDOP-UHFFFAOYSA-N
XLogP3.71
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-3-propan-2-yloxetane;3-fluoro-3-propan-2-yloxetane;3-propan-2-yloxetan-3-ol?
The IUPAC name of 3-(difluoromethyl)-3-propan-2-yloxetane;3-fluoro-3-propan-2-yloxetane;3-propan-2-yloxetan-3-ol (CID 176685637) is 3-(difluoromethyl)-3-propan-2-yloxetane;3-fluoro-3-propan-2-yloxetane;3-propan-2-yloxetan-3-ol.
What is the SMILES notation for 3-(difluoromethyl)-3-propan-2-yloxetane;3-fluoro-3-propan-2-yloxetane;3-propan-2-yloxetan-3-ol?
The canonical SMILES for 3-(difluoromethyl)-3-propan-2-yloxetane;3-fluoro-3-propan-2-yloxetane;3-propan-2-yloxetan-3-ol is CC(C)C1(C(F)F)COC1.CC(C)C1(F)COC1.CC(C)C1(O)COC1.
What is the InChIKey of 3-(difluoromethyl)-3-propan-2-yloxetane;3-fluoro-3-propan-2-yloxetane;3-propan-2-yloxetan-3-ol?
The InChIKey is NIOBZQMRXHKDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O.C6H11FO.C6H12O2/c1-5(2)7(6(8)9)3-10-4-7;2*1-5(2)6(7)3-8-4-6/h5-6H,3-4H2,1-2H3;5H,3-4H2,1-2H3;5,7H,3-4H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-3-propan-2-yloxetane;3-fluoro-3-propan-2-yloxetane;3-propan-2-yloxetan-3-ol?
3-(difluoromethyl)-3-propan-2-yloxetane;3-fluoro-3-propan-2-yloxetane;3-propan-2-yloxetan-3-ol has a molecular weight of 384.48 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-3-propan-2-yloxetane;3-fluoro-3-propan-2-yloxetane;3-propan-2-yloxetan-3-ol is sourced from PubChem (CID 176685637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).