2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene

C9H6F5NO2 — CID 10587102

IUPAC2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene
SMILESCc1cc([N+](=O)[O-])ccc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F5NO2/c1-5-4-6(15(16)17)2-3-7(5)8(10,11)9(12,13)14/h2-4H,1H3
InChIKeyHQYJEBJJQPDWBP-UHFFFAOYSA-N
MW255.14 g/mol
LogP3.56
Rot. Bonds2

About 2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene

2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene (PubChem CID 10587102) has the molecular formula C9H6F5NO2 and a molecular weight of 255.14 g/mol. Its IUPAC name is 2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene.

Molecular Properties

Compound Name2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene
PubChem CID10587102
Molecular FormulaC9H6F5NO2
Molecular Weight255.14 g/mol
Exact Mass255.03
IUPAC Name2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene
SMILESCc1cc([N+](=O)[O-])ccc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F5NO2/c1-5-4-6(15(16)17)2-3-7(5)8(10,11)9(12,13)14/h2-4H,1H3
InChIKeyHQYJEBJJQPDWBP-UHFFFAOYSA-N
XLogP3.56
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 53.56
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

1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine
CID 22249267
2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene
CID 11515363
4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 159628781
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
2-methyl-2-(2-methyl-5-nitrophenyl)propanoic acid
CID 131526104
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 22249451
2-chloro-2-(4-chlorophenyl)-2-(2-methyl-4-nitrophenyl)acetonitrile
CID 57286386
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 67485659
(2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine
CID 87784069

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene?
The IUPAC name of 2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene (CID 10587102) is 2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene.
What is the SMILES notation for 2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene?
The canonical SMILES for 2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene is Cc1cc([N+](=O)[O-])ccc1C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene?
The InChIKey is HQYJEBJJQPDWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO2/c1-5-4-6(15(16)17)2-3-7(5)8(10,11)9(12,13)14/h2-4H,1H3.
What are the key properties of 2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene?
2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene has a molecular weight of 255.14 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene is sourced from PubChem (CID 10587102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).