1-[5-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,3,4-trifluoro-6-methylphenyl]ethanone

C21H25BClF3O3 — CID 158066679

IUPAC1-[5-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,3,4-trifluoro-6-methylphenyl]ethanone
SMILESCC(=O)c1c(C)c(C[C@@H](Cl)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)c(F)c(F)c1F
InChIInChI=1S/C21H25BClF3O3/c1-9-12(17(24)19(26)18(25)16(9)10(2)27)8-15(23)22-28-14-7-11-6-13(20(11,3)4)21(14,5)29-22/h11,13-15H,6-8H2,1-5H3/t11?,13?,14?,15-,21+/m1/s1
InChIKeyXPQJRNRPBWIPSB-ZQFMDQHHSA-N
MW428.69 g/mol
LogP5.03
Rot. Bonds4

About 1-[5-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,3,4-trifluoro-6-methylphenyl]ethanone

1-[5-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,3,4-trifluoro-6-methylphenyl]ethanone (PubChem CID 158066679) has the molecular formula C21H25BClF3O3 and a molecular weight of 428.69 g/mol. Its IUPAC name is 1-[5-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,3,4-trifluoro-6-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[5-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,3,4-trifluoro-6-methylphenyl]ethanone
PubChem CID158066679
Molecular FormulaC21H25BClF3O3
Molecular Weight428.69 g/mol
Exact Mass428.15
IUPAC Name1-[5-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,3,4-trifluoro-6-methylphenyl]ethanone
SMILESCC(=O)c1c(C)c(C[C@@H](Cl)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)c(F)c(F)c1F
InChIInChI=1S/C21H25BClF3O3/c1-9-12(17(24)19(26)18(25)16(9)10(2)27)8-15(23)22-28-14-7-11-6-13(20(11,3)4)21(14,5)29-22/h11,13-15H,6-8H2,1-5H3/t11?,13?,14?,15-,21+/m1/s1
InChIKeyXPQJRNRPBWIPSB-ZQFMDQHHSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,3,4-trifluoro-6-methylphenyl]ethanone?
The IUPAC name of 1-[5-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,3,4-trifluoro-6-methylphenyl]ethanone (CID 158066679) is 1-[5-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,3,4-trifluoro-6-methylphenyl]ethanone.
What is the SMILES notation for 1-[5-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,3,4-trifluoro-6-methylphenyl]ethanone?
The canonical SMILES for 1-[5-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,3,4-trifluoro-6-methylphenyl]ethanone is CC(=O)c1c(C)c(C[C@@H](Cl)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)c(F)c(F)c1F.
What is the InChIKey of 1-[5-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,3,4-trifluoro-6-methylphenyl]ethanone?
The InChIKey is XPQJRNRPBWIPSB-ZQFMDQHHSA-N. The full InChI is InChI=1S/C21H25BClF3O3/c1-9-12(17(24)19(26)18(25)16(9)10(2)27)8-15(23)22-28-14-7-11-6-13(20(11,3)4)21(14,5)29-22/h11,13-15H,6-8H2,1-5H3/t11?,13?,14?,15-,21+/m1/s1.
What are the key properties of 1-[5-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,3,4-trifluoro-6-methylphenyl]ethanone?
1-[5-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,3,4-trifluoro-6-methylphenyl]ethanone has a molecular weight of 428.69 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,3,4-trifluoro-6-methylphenyl]ethanone is sourced from PubChem (CID 158066679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).