1-(1,1-difluoroethyl)-4-nitrobenzene

C8H7F2NO2 — CID 12070548

IUPAC1-(1,1-difluoroethyl)-4-nitrobenzene
SMILESCC(F)(F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7F2NO2/c1-8(9,10)6-2-4-7(5-3-6)11(12)13/h2-5H,1H3
InChIKeyGTHBDVVJLJWNPL-UHFFFAOYSA-N
MW187.15 g/mol
LogP2.71
Rot. Bonds2

About 1-(1,1-difluoroethyl)-4-nitrobenzene

1-(1,1-difluoroethyl)-4-nitrobenzene (PubChem CID 12070548) has the molecular formula C8H7F2NO2 and a molecular weight of 187.15 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-4-nitrobenzene
PubChem CID12070548
Molecular FormulaC8H7F2NO2
Molecular Weight187.15 g/mol
Exact Mass187.04
IUPAC Name1-(1,1-difluoroethyl)-4-nitrobenzene
SMILESCC(F)(F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7F2NO2/c1-8(9,10)6-2-4-7(5-3-6)11(12)13/h2-5H,1H3
InChIKeyGTHBDVVJLJWNPL-UHFFFAOYSA-N
XLogP2.71
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Nitrotoluene
CID 6944
3-Nitrotoluene
CID 7422
4-Nitro-1,1'-biphenyl
CID 7114
4-Nitrotoluene
CID 7473
2,4-Dinitrotoluene
CID 8461
4-Nitrobenzyl bromide
CID 66011
4-Nitrobenzyl chloride
CID 7482
4-Nitro-o-xylene
CID 7440
4,4'-Dinitro-1,1'-biphenyl
CID 15216
m-(Trifluoromethyl)nitrobenzene
CID 7386
Nitro-p-xylene
CID 6974
4-Nitro-m-xylene
CID 6991

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-4-nitrobenzene?
The IUPAC name of 1-(1,1-difluoroethyl)-4-nitrobenzene (CID 12070548) is 1-(1,1-difluoroethyl)-4-nitrobenzene.
What is the SMILES notation for 1-(1,1-difluoroethyl)-4-nitrobenzene?
The canonical SMILES for 1-(1,1-difluoroethyl)-4-nitrobenzene is CC(F)(F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1,1-difluoroethyl)-4-nitrobenzene?
The InChIKey is GTHBDVVJLJWNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO2/c1-8(9,10)6-2-4-7(5-3-6)11(12)13/h2-5H,1H3.
What are the key properties of 1-(1,1-difluoroethyl)-4-nitrobenzene?
1-(1,1-difluoroethyl)-4-nitrobenzene has a molecular weight of 187.15 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-4-nitrobenzene is sourced from PubChem (CID 12070548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).