1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene

C8H4F5NO2 — CID 23233412

IUPAC1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
SMILESO=[N+]([O-])c1cccc(C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C8H4F5NO2/c9-7(10,8(11,12)13)5-2-1-3-6(4-5)14(15)16/h1-4H
InChIKeyPTNKXRHFXJJVLK-UHFFFAOYSA-N
MW241.12 g/mol
LogP3.25
Rot. Bonds2

About 1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene

1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene (PubChem CID 23233412) has the molecular formula C8H4F5NO2 and a molecular weight of 241.12 g/mol. Its IUPAC name is 1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene.

Molecular Properties

Compound Name1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
PubChem CID23233412
Molecular FormulaC8H4F5NO2
Molecular Weight241.12 g/mol
Exact Mass241.02
IUPAC Name1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
SMILESO=[N+]([O-])c1cccc(C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C8H4F5NO2/c9-7(10,8(11,12)13)5-2-1-3-6(4-5)14(15)16/h1-4H
InChIKeyPTNKXRHFXJJVLK-UHFFFAOYSA-N
XLogP3.25
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 53.25
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

1-nitro-3-(trichloromethyl)benzene
CID 2777269
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511686
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol
CID 162347350
2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol
CID 162511579
(3-nitrophenyl)-diphenylmethanol
CID 2936242
methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
CID 158456417
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
2,2,3,3,3-pentafluoro-1-(2-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol
CID 162511620
1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene
CID 170557883
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene?
The IUPAC name of 1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene (CID 23233412) is 1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene.
What is the SMILES notation for 1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene?
The canonical SMILES for 1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene is O=[N+]([O-])c1cccc(C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene?
The InChIKey is PTNKXRHFXJJVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5NO2/c9-7(10,8(11,12)13)5-2-1-3-6(4-5)14(15)16/h1-4H.
What are the key properties of 1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene?
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene has a molecular weight of 241.12 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene is sourced from PubChem (CID 23233412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).