1-(1,1-difluoro-3-nitropropyl)-4-fluorobenzene

C9H8F3NO2 — CID 163265622

IUPAC1-(1,1-difluoro-3-nitropropyl)-4-fluorobenzene
SMILESO=[N+]([O-])CCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C9H8F3NO2/c10-8-3-1-7(2-4-8)9(11,12)5-6-13(14)15/h1-4H,5-6H2
InChIKeyDASQCMOTBIFZDM-UHFFFAOYSA-N
MW219.16 g/mol
LogP2.58
Rot. Bonds4

About 1-(1,1-difluoro-3-nitropropyl)-4-fluorobenzene

1-(1,1-difluoro-3-nitropropyl)-4-fluorobenzene (PubChem CID 163265622) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 1-(1,1-difluoro-3-nitropropyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(1,1-difluoro-3-nitropropyl)-4-fluorobenzene
PubChem CID163265622
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name1-(1,1-difluoro-3-nitropropyl)-4-fluorobenzene
SMILESO=[N+]([O-])CCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C9H8F3NO2/c10-8-3-1-7(2-4-8)9(11,12)5-6-13(14)15/h1-4H,5-6H2
InChIKeyDASQCMOTBIFZDM-UHFFFAOYSA-N
XLogP2.58
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 52.58
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

1-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidine
CID 70124782
1-(1,1-difluoro-2-iodoethyl)-4-nitrobenzene
CID 15076537
1-[1,1-difluoro-2-(sulfonylamino)ethyl]-4-fluorobenzene
CID 150616996
2-fluoro-2,2-bis(4-fluorophenyl)acetate
CID 20636369
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
1-[bis(4-fluorophenyl)-[tris(4-fluorophenyl)methylsulfinyl]methyl]-4-fluorobenzene
CID 87252634
N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline
CID 142770944
3,4,4,4-tetrafluoro-3-(4-fluorophenyl)butan-1-amine
CID 115042991
2-fluoro-2-(4-fluorophenyl)propanedioic acid
CID 139618704
bromomethane;2-fluoro-2,2-bis(4-fluorophenyl)acetate
CID 20636363
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614
4-(3-amino-1,1-difluoropropyl)aniline
CID 84660577

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoro-3-nitropropyl)-4-fluorobenzene?
The IUPAC name of 1-(1,1-difluoro-3-nitropropyl)-4-fluorobenzene (CID 163265622) is 1-(1,1-difluoro-3-nitropropyl)-4-fluorobenzene.
What is the SMILES notation for 1-(1,1-difluoro-3-nitropropyl)-4-fluorobenzene?
The canonical SMILES for 1-(1,1-difluoro-3-nitropropyl)-4-fluorobenzene is O=[N+]([O-])CCC(F)(F)c1ccc(F)cc1.
What is the InChIKey of 1-(1,1-difluoro-3-nitropropyl)-4-fluorobenzene?
The InChIKey is DASQCMOTBIFZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c10-8-3-1-7(2-4-8)9(11,12)5-6-13(14)15/h1-4H,5-6H2.
What are the key properties of 1-(1,1-difluoro-3-nitropropyl)-4-fluorobenzene?
1-(1,1-difluoro-3-nitropropyl)-4-fluorobenzene has a molecular weight of 219.16 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoro-3-nitropropyl)-4-fluorobenzene is sourced from PubChem (CID 163265622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).