CID 162601038

C7H4BF2NO3 — CID 162601038

IUPAC—
SMILES[B]c1c(OC(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C7H4BF2NO3/c8-6-4(11(12)13)2-1-3-5(6)14-7(9)10/h1-3,7H
InChIKeyUGQWAATYFMCTNT-UHFFFAOYSA-N
MW198.92 g/mol
LogP0.99
Rot. Bonds3

About CID 162601038

CID 162601038 (PubChem CID 162601038) has the molecular formula C7H4BF2NO3 and a molecular weight of 198.92 g/mol.

Molecular Properties

Compound NameCID 162601038
PubChem CID162601038
Molecular FormulaC7H4BF2NO3
Molecular Weight198.92 g/mol
Exact Mass199.03
IUPAC Name—
SMILES[B]c1c(OC(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C7H4BF2NO3/c8-6-4(11(12)13)2-1-3-5(6)14-7(9)10/h1-3,7H
InChIKeyUGQWAATYFMCTNT-UHFFFAOYSA-N
XLogP0.99
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.92
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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1-(difluoromethoxy)-2-nitrobenzene;2-nitrophenol
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(E)-2-[2-(difluoromethoxy)-6-nitrophenyl]-N,N-dimethylethenamine
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2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile
CID 157238768
[2-(difluoromethoxy)-6-nitrophenyl]-pyridin-3-ylmethanone
CID 134621166
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline
CID 78883004
1-(difluoromethoxy)-4,5-difluoro-2-nitrobenzene
CID 118835888
1-(difluoromethoxy)-3-ethenyl-2-nitrobenzene
CID 118269421
1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene
CID 154083486
1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene
CID 118802196
[2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate
CID 18166530
1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 19836380

Frequently Asked Questions

What is the IUPAC name of CID 162601038?
The IUPAC name of CID 162601038 (CID 162601038) is not available.
What is the SMILES notation for CID 162601038?
The canonical SMILES for CID 162601038 is [B]c1c(OC(F)F)cccc1[N+](=O)[O-].
What is the InChIKey of CID 162601038?
The InChIKey is UGQWAATYFMCTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BF2NO3/c8-6-4(11(12)13)2-1-3-5(6)14-7(9)10/h1-3,7H.
What are the key properties of CID 162601038?
CID 162601038 has a molecular weight of 198.92 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162601038 is sourced from PubChem (CID 162601038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).