[difluoro(nitro)methyl]benzene

C7H5F2NO2 — CID 14789604

IUPAC[difluoro(nitro)methyl]benzene
SMILESO=[N+]([O-])C(F)(F)c1ccccc1
InChIInChI=1S/C7H5F2NO2/c8-7(9,10(11)12)6-4-2-1-3-5-6/h1-5H
InChIKeyUZYXPPGSXLFJEP-UHFFFAOYSA-N
MW173.12 g/mol
LogP2.01
Rot. Bonds2

About [difluoro(nitro)methyl]benzene

[difluoro(nitro)methyl]benzene (PubChem CID 14789604) has the molecular formula C7H5F2NO2 and a molecular weight of 173.12 g/mol. Its IUPAC name is [difluoro(nitro)methyl]benzene.

Molecular Properties

Compound Name[difluoro(nitro)methyl]benzene
PubChem CID14789604
Molecular FormulaC7H5F2NO2
Molecular Weight173.12 g/mol
Exact Mass173.03
IUPAC Name[difluoro(nitro)methyl]benzene
SMILESO=[N+]([O-])C(F)(F)c1ccccc1
InChIInChI=1S/C7H5F2NO2/c8-7(9,10(11)12)6-4-2-1-3-5-6/h1-5H
InChIKeyUZYXPPGSXLFJEP-UHFFFAOYSA-N
XLogP2.01
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.12
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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

(1-Nitroethenyl)benzene
CID 79604
(Nitromethyl)benzene
CID 69321
(Dinitromethyl)benzene
CID 136409
Dinitrophenylethane
CID 21128517
Benzene, 1-methyl-4-(nitromethyl)-
CID 12141203
1-(1,1-Dinitroethyl)-4-(trifluoromethyl)benzene
CID 145955636
1-(2-Nitroethyl)-3,5-bis(trifluoromethyl)benzene
CID 155535858
(1-Nitropropyl)benzene
CID 21349
1-Nitroethylbenzene
CID 23618
[(Z)-3-fluoro-1-nitrobut-2-en-2-yl]benzene
CID 134863119
Fluorodinitrophenylmethane
CID 140165
1-Fluoro-4-(nitromethyl)benzene
CID 10997262

Frequently Asked Questions

What is the IUPAC name of [difluoro(nitro)methyl]benzene?
The IUPAC name of [difluoro(nitro)methyl]benzene (CID 14789604) is [difluoro(nitro)methyl]benzene.
What is the SMILES notation for [difluoro(nitro)methyl]benzene?
The canonical SMILES for [difluoro(nitro)methyl]benzene is O=[N+]([O-])C(F)(F)c1ccccc1.
What is the InChIKey of [difluoro(nitro)methyl]benzene?
The InChIKey is UZYXPPGSXLFJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO2/c8-7(9,10(11)12)6-4-2-1-3-5-6/h1-5H.
What are the key properties of [difluoro(nitro)methyl]benzene?
[difluoro(nitro)methyl]benzene has a molecular weight of 173.12 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro(nitro)methyl]benzene is sourced from PubChem (CID 14789604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).