1-nitro-4-(2,2,2-trifluoroethyl)benzene

C8H6F3NO2 — CID 10798263

IUPAC1-nitro-4-(2,2,2-trifluoroethyl)benzene
SMILESO=[N+]([O-])c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)5-6-1-3-7(4-2-6)12(13)14/h1-4H,5H2
InChIKeyTWBBLUSIUSNNAH-UHFFFAOYSA-N
MW205.13 g/mol
LogP2.70
Rot. Bonds2

About 1-nitro-4-(2,2,2-trifluoroethyl)benzene

1-nitro-4-(2,2,2-trifluoroethyl)benzene (PubChem CID 10798263) has the molecular formula C8H6F3NO2 and a molecular weight of 205.13 g/mol. Its IUPAC name is 1-nitro-4-(2,2,2-trifluoroethyl)benzene.

Molecular Properties

Compound Name1-nitro-4-(2,2,2-trifluoroethyl)benzene
PubChem CID10798263
Molecular FormulaC8H6F3NO2
Molecular Weight205.13 g/mol
Exact Mass205.04
IUPAC Name1-nitro-4-(2,2,2-trifluoroethyl)benzene
SMILESO=[N+]([O-])c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)5-6-1-3-7(4-2-6)12(13)14/h1-4H,5H2
InChIKeyTWBBLUSIUSNNAH-UHFFFAOYSA-N
XLogP2.70
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.13
LogP ≤ 52.70
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'}

Analyze 1-nitro-4-(2,2,2-trifluoroethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(2,2,2-trifluoroethyl)benzene?
The IUPAC name of 1-nitro-4-(2,2,2-trifluoroethyl)benzene (CID 10798263) is 1-nitro-4-(2,2,2-trifluoroethyl)benzene.
What is the SMILES notation for 1-nitro-4-(2,2,2-trifluoroethyl)benzene?
The canonical SMILES for 1-nitro-4-(2,2,2-trifluoroethyl)benzene is O=[N+]([O-])c1ccc(CC(F)(F)F)cc1.
What is the InChIKey of 1-nitro-4-(2,2,2-trifluoroethyl)benzene?
The InChIKey is TWBBLUSIUSNNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2/c9-8(10,11)5-6-1-3-7(4-2-6)12(13)14/h1-4H,5H2.
What are the key properties of 1-nitro-4-(2,2,2-trifluoroethyl)benzene?
1-nitro-4-(2,2,2-trifluoroethyl)benzene has a molecular weight of 205.13 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(2,2,2-trifluoroethyl)benzene is sourced from PubChem (CID 10798263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).