1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C24H26BClF8O4 — CID 161350887

IUPAC1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(F)cc(COCC(F)(F)F)c2)OC1(C)C.Fc1cc(Cl)cc(COCC(F)(F)F)c1
InChIInChI=1S/C15H19BF4O3.C9H7ClF4O/c1-13(2)14(3,4)23-16(22-13)11-5-10(6-12(17)7-11)8-21-9-15(18,19)20;10-7-1-6(2-8(11)3-7)4-15-5-9(12,13)14/h5-7H,8-9H2,1-4H3;1-3H,4-5H2
InChIKeyVNXHPIRMBKPUBW-UHFFFAOYSA-N
MW576.72 g/mol
LogP6.76
Rot. Bonds7

About 1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 161350887) has the molecular formula C24H26BClF8O4 and a molecular weight of 576.72 g/mol. Its IUPAC name is 1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID161350887
Molecular FormulaC24H26BClF8O4
Molecular Weight576.72 g/mol
Exact Mass576.15
IUPAC Name1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(F)cc(COCC(F)(F)F)c2)OC1(C)C.Fc1cc(Cl)cc(COCC(F)(F)F)c1
InChIInChI=1S/C15H19BF4O3.C9H7ClF4O/c1-13(2)14(3,4)23-16(22-13)11-5-10(6-12(17)7-11)8-21-9-15(18,19)20;10-7-1-6(2-8(11)3-7)4-15-5-9(12,13)14/h5-7H,8-9H2,1-4H3;1-3H,4-5H2
InChIKeyVNXHPIRMBKPUBW-UHFFFAOYSA-N
XLogP6.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71287756
tert-butyl 3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 158175181
tert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate
CID 139292210
2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90043190
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
CID 53216765
2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102597891
2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156594430
2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70300773
ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
CID 170582114
N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine
CID 113250301
tert-butyl 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167739109
N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine
CID 113250299

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 161350887) is 1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(F)cc(COCC(F)(F)F)c2)OC1(C)C.Fc1cc(Cl)cc(COCC(F)(F)F)c1.
What is the InChIKey of 1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is VNXHPIRMBKPUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BF4O3.C9H7ClF4O/c1-13(2)14(3,4)23-16(22-13)11-5-10(6-12(17)7-11)8-21-9-15(18,19)20;10-7-1-6(2-8(11)3-7)4-15-5-9(12,13)14/h5-7H,8-9H2,1-4H3;1-3H,4-5H2.
What are the key properties of 1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 576.72 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-5-(2,2,2-trifluoroethoxymethyl)benzene;2-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 161350887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).