(3S)-1-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-3-methylhept-6-ene-1,5-dione

C16H16BF3O4 — CID 174151716

IUPAC(3S)-1-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-3-methylhept-6-ene-1,5-dione
SMILESC=CC(=O)C[C@H](C)CC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O
InChIInChI=1S/C16H16BF3O4/c1-3-11(21)4-9(2)5-15(22)10-6-13(16(18,19)20)12-8-24-17(23)14(12)7-10/h3,6-7,9,23H,1,4-5,8H2,2H3/t9-/m0/s1
InChIKeyPLCUXXDUVGQUGW-VIFPVBQESA-N
MW340.11 g/mol
LogP2.28
Rot. Bonds6

About (3S)-1-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-3-methylhept-6-ene-1,5-dione

(3S)-1-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-3-methylhept-6-ene-1,5-dione (PubChem CID 174151716) has the molecular formula C16H16BF3O4 and a molecular weight of 340.11 g/mol. Its IUPAC name is (3S)-1-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-3-methylhept-6-ene-1,5-dione.

Molecular Properties

Compound Name(3S)-1-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-3-methylhept-6-ene-1,5-dione
PubChem CID174151716
Molecular FormulaC16H16BF3O4
Molecular Weight340.11 g/mol
Exact Mass340.11
IUPAC Name(3S)-1-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-3-methylhept-6-ene-1,5-dione
SMILESC=CC(=O)C[C@H](C)CC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O
InChIInChI=1S/C16H16BF3O4/c1-3-11(21)4-9(2)5-15(22)10-6-13(16(18,19)20)12-8-24-17(23)14(12)7-10/h3,6-7,9,23H,1,4-5,8H2,2H3/t9-/m0/s1
InChIKeyPLCUXXDUVGQUGW-VIFPVBQESA-N
XLogP2.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.11
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-3-methylhept-6-ene-1,5-dione?
The IUPAC name of (3S)-1-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-3-methylhept-6-ene-1,5-dione (CID 174151716) is (3S)-1-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-3-methylhept-6-ene-1,5-dione.
What is the SMILES notation for (3S)-1-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-3-methylhept-6-ene-1,5-dione?
The canonical SMILES for (3S)-1-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-3-methylhept-6-ene-1,5-dione is C=CC(=O)C[C@H](C)CC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O.
What is the InChIKey of (3S)-1-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-3-methylhept-6-ene-1,5-dione?
The InChIKey is PLCUXXDUVGQUGW-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16BF3O4/c1-3-11(21)4-9(2)5-15(22)10-6-13(16(18,19)20)12-8-24-17(23)14(12)7-10/h3,6-7,9,23H,1,4-5,8H2,2H3/t9-/m0/s1.
What are the key properties of (3S)-1-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-3-methylhept-6-ene-1,5-dione?
(3S)-1-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-3-methylhept-6-ene-1,5-dione has a molecular weight of 340.11 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-3-methylhept-6-ene-1,5-dione is sourced from PubChem (CID 174151716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).