butan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite

C20H27F7O5 — CID 91285515

IUPACbutan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite
SMILESCCC(C)OC(=O)CC(F)(F)F.CCC(C)OC(=O)c1cccc(C(F)(F)F)c1.COF
InChIInChI=1S/C12H13F3O2.C7H11F3O2.CH3FO/c1-3-8(2)17-11(16)9-5-4-6-10(7-9)12(13,14)15;1-3-5(2)12-6(11)4-7(8,9)10;1-3-2/h4-8H,3H2,1-2H3;5H,3-4H2,1-2H3;1H3
InChIKeyCOBQEBZVZWENTL-UHFFFAOYSA-N
MW480.42 g/mol
LogP6.46
Rot. Bonds6

About butan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite

butan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite (PubChem CID 91285515) has the molecular formula C20H27F7O5 and a molecular weight of 480.42 g/mol. Its IUPAC name is butan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite.

Molecular Properties

Compound Namebutan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite
PubChem CID91285515
Molecular FormulaC20H27F7O5
Molecular Weight480.42 g/mol
Exact Mass480.17
IUPAC Namebutan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite
SMILESCCC(C)OC(=O)CC(F)(F)F.CCC(C)OC(=O)c1cccc(C(F)(F)F)c1.COF
InChIInChI=1S/C12H13F3O2.C7H11F3O2.CH3FO/c1-3-8(2)17-11(16)9-5-4-6-10(7-9)12(13,14)15;1-3-5(2)12-6(11)4-7(8,9)10;1-3-2/h4-8H,3H2,1-2H3;5H,3-4H2,1-2H3;1H3
InChIKeyCOBQEBZVZWENTL-UHFFFAOYSA-N
XLogP6.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.42
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite?
The IUPAC name of butan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite (CID 91285515) is butan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite.
What is the SMILES notation for butan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite?
The canonical SMILES for butan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite is CCC(C)OC(=O)CC(F)(F)F.CCC(C)OC(=O)c1cccc(C(F)(F)F)c1.COF.
What is the InChIKey of butan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite?
The InChIKey is COBQEBZVZWENTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2.C7H11F3O2.CH3FO/c1-3-8(2)17-11(16)9-5-4-6-10(7-9)12(13,14)15;1-3-5(2)12-6(11)4-7(8,9)10;1-3-2/h4-8H,3H2,1-2H3;5H,3-4H2,1-2H3;1H3.
What are the key properties of butan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite?
butan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite has a molecular weight of 480.42 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite is sourced from PubChem (CID 91285515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).