2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H21BFNO5 — CID 112747280

IUPAC2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccccc2COc2ccc([N+](=O)[O-])cc2F)OC1(C)C
InChIInChI=1S/C19H21BFNO5/c1-18(2)19(3,4)27-20(26-18)15-8-6-5-7-13(15)12-25-17-10-9-14(22(23)24)11-16(17)21/h5-11H,12H2,1-4H3
InChIKeyYHQCBUKVVIDFPR-UHFFFAOYSA-N
MW373.19 g/mol
LogP3.61
Rot. Bonds5

About 2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 112747280) has the molecular formula C19H21BFNO5 and a molecular weight of 373.19 g/mol. Its IUPAC name is 2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID112747280
Molecular FormulaC19H21BFNO5
Molecular Weight373.19 g/mol
Exact Mass373.15
IUPAC Name2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccccc2COc2ccc([N+](=O)[O-])cc2F)OC1(C)C
InChIInChI=1S/C19H21BFNO5/c1-18(2)19(3,4)27-20(26-18)15-8-6-5-7-13(15)12-25-17-10-9-14(22(23)24)11-16(17)21/h5-11H,12H2,1-4H3
InChIKeyYHQCBUKVVIDFPR-UHFFFAOYSA-N
XLogP3.61
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46738935
4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 134820584
2-[2-[(2-iodo-5-nitrophenoxy)methyl]-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67991503
2-(chloromethyl)-1-[(2-fluorophenyl)methoxy]-4-nitrobenzene
CID 43473008
4,4,5,5-tetramethyl-2-[5-nitro-2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 163358711
1-(chloromethoxy)-2-fluoro-4-nitrobenzene
CID 79530789
2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
CID 156594432
2,4-dichloro-5-[(2-fluoro-4-nitrophenoxy)methyl]pyridine
CID 116519429
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 46484681
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane
CID 149146743

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 112747280) is 2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccccc2COc2ccc([N+](=O)[O-])cc2F)OC1(C)C.
What is the InChIKey of 2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YHQCBUKVVIDFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BFNO5/c1-18(2)19(3,4)27-20(26-18)15-8-6-5-7-13(15)12-25-17-10-9-14(22(23)24)11-16(17)21/h5-11H,12H2,1-4H3.
What are the key properties of 2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 373.19 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluoro-4-nitrophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 112747280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).