6-[3-(2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-prop-2-enyl-1,4-benzoxazin-3-one

C21H19ClF3NO3 — CID 123781541

IUPAC6-[3-(2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)COc2ccc(C(O)(C(C)c3ccccc3Cl)C(F)(F)F)cc21
InChIInChI=1S/C21H19ClF3NO3/c1-3-10-26-17-11-14(8-9-18(17)29-12-19(26)27)20(28,21(23,24)25)13(2)15-6-4-5-7-16(15)22/h3-9,11,13,28H,1,10,12H2,2H3
InChIKeyYJELUELAYUNHFB-UHFFFAOYSA-N
MW425.83 g/mol
LogP4.80
Rot. Bonds5

About 6-[3-(2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-prop-2-enyl-1,4-benzoxazin-3-one

6-[3-(2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 123781541) has the molecular formula C21H19ClF3NO3 and a molecular weight of 425.83 g/mol. Its IUPAC name is 6-[3-(2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-(2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-prop-2-enyl-1,4-benzoxazin-3-one
PubChem CID123781541
Molecular FormulaC21H19ClF3NO3
Molecular Weight425.83 g/mol
Exact Mass425.10
IUPAC Name6-[3-(2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)COc2ccc(C(O)(C(C)c3ccccc3Cl)C(F)(F)F)cc21
InChIInChI=1S/C21H19ClF3NO3/c1-3-10-26-17-11-14(8-9-18(17)29-12-19(26)27)20(28,21(23,24)25)13(2)15-6-4-5-7-16(15)22/h3-9,11,13,28H,1,10,12H2,2H3
InChIKeyYJELUELAYUNHFB-UHFFFAOYSA-N
XLogP4.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-4-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
CID 67545550
[2-chloro-5-[3-chloro-4-[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate
CID 90004741
4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]benzoic acid
CID 66697064
[4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate
CID 90004748
4-[[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]methyl]benzoic acid
CID 66697336
[2-chloro-4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]phenyl] hydrogen carbonate
CID 90004512
ethyl 1-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]piperidine-4-carboxylate
CID 66697232
methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]-3-fluorobenzoate
CID 46927679
[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenyl] trifluoromethanesulfonate
CID 86645883
4-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid
CID 66697324
methyl 5-chloro-6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyridine-3-carboxylate
CID 66697312
6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 59507390

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-prop-2-enyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-(2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 123781541) is 6-[3-(2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-prop-2-enyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-(2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-prop-2-enyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-(2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)COc2ccc(C(O)(C(C)c3ccccc3Cl)C(F)(F)F)cc21.
What is the InChIKey of 6-[3-(2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-prop-2-enyl-1,4-benzoxazin-3-one?
The InChIKey is YJELUELAYUNHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NO3/c1-3-10-26-17-11-14(8-9-18(17)29-12-19(26)27)20(28,21(23,24)25)13(2)15-6-4-5-7-16(15)22/h3-9,11,13,28H,1,10,12H2,2H3.
What are the key properties of 6-[3-(2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-prop-2-enyl-1,4-benzoxazin-3-one?
6-[3-(2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 425.83 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 123781541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).