1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene

C9H3F8NO2 — CID 131953291

IUPAC1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(C(F)(F)C(F)(F)C(F)(F)F)ccc1F
InChIInChI=1S/C9H3F8NO2/c10-5-2-1-4(3-6(5)18(19)20)7(11,12)8(13,14)9(15,16)17/h1-3H
InChIKeyGDHJEAMXBDOEHE-UHFFFAOYSA-N
MW309.11 g/mol
LogP4.02
Rot. Bonds3

About 1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene

1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene (PubChem CID 131953291) has the molecular formula C9H3F8NO2 and a molecular weight of 309.11 g/mol. Its IUPAC name is 1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene
PubChem CID131953291
Molecular FormulaC9H3F8NO2
Molecular Weight309.11 g/mol
Exact Mass309.00
IUPAC Name1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(C(F)(F)C(F)(F)C(F)(F)F)ccc1F
InChIInChI=1S/C9H3F8NO2/c10-5-2-1-4(3-6(5)18(19)20)7(11,12)8(13,14)9(15,16)17/h1-3H
InChIKeyGDHJEAMXBDOEHE-UHFFFAOYSA-N
XLogP4.02
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 54.02
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride
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1-fluoro-4-methylsulfanyl-2-nitrobenzene
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4-fluoro-N-methyl-3-nitroaniline
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4-fluoro-3-nitrobenzenediazonium
CID 10901209
(1S)-1-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-amine
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4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene
CID 82255130
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene?
The IUPAC name of 1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene (CID 131953291) is 1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene.
What is the SMILES notation for 1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene?
The canonical SMILES for 1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene is O=[N+]([O-])c1cc(C(F)(F)C(F)(F)C(F)(F)F)ccc1F.
What is the InChIKey of 1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene?
The InChIKey is GDHJEAMXBDOEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F8NO2/c10-5-2-1-4(3-6(5)18(19)20)7(11,12)8(13,14)9(15,16)17/h1-3H.
What are the key properties of 1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene?
1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene has a molecular weight of 309.11 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)-2-nitrobenzene is sourced from PubChem (CID 131953291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).