2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H16BF2NO5 — CID 138753647

IUPAC2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc([N+](=O)[O-])c(OC(F)F)c2)OC1(C)C
InChIInChI=1S/C13H16BF2NO5/c1-12(2)13(3,4)22-14(21-12)8-5-6-9(17(18)19)10(7-8)20-11(15)16/h5-7,11H,1-4H3
InChIKeyQRLZPAUIXFZKLJ-UHFFFAOYSA-N
MW315.08 g/mol
LogP2.50
Rot. Bonds4

About 2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 138753647) has the molecular formula C13H16BF2NO5 and a molecular weight of 315.08 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID138753647
Molecular FormulaC13H16BF2NO5
Molecular Weight315.08 g/mol
Exact Mass315.11
IUPAC Name2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc([N+](=O)[O-])c(OC(F)F)c2)OC1(C)C
InChIInChI=1S/C13H16BF2NO5/c1-12(2)13(3,4)22-14(21-12)8-5-6-9(17(18)19)10(7-8)20-11(15)16/h5-7,11H,1-4H3
InChIKeyQRLZPAUIXFZKLJ-UHFFFAOYSA-N
XLogP2.50
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.08
LogP ≤ 52.50
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

4,4,5,5-tetramethyl-2-(4-nitro-3-phenoxyphenyl)-1,3,2-dioxaborolane
CID 138857882
2-(3-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739531
4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 75486959
3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline
CID 133352953
[3-(difluoromethoxy)-4-nitrophenyl] acetate
CID 91579036
tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 58508669
3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
CID 133459069
ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010534
(2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide
CID 96514822
1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one
CID 166641617
2-[3-(difluoromethoxy)-4-[(3Z)-5-methyl-2-methylidenehexa-3,5-dienoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171814083
1-(difluoromethoxy)-4,5-difluoro-2-nitrobenzene
CID 118835888

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 138753647) is 2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc([N+](=O)[O-])c(OC(F)F)c2)OC1(C)C.
What is the InChIKey of 2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QRLZPAUIXFZKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BF2NO5/c1-12(2)13(3,4)22-14(21-12)8-5-6-9(17(18)19)10(7-8)20-11(15)16/h5-7,11H,1-4H3.
What are the key properties of 2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 315.08 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-4-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 138753647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).