1-(1-fluoroethyl)-3-nitrobenzene

C8H8FNO2 — CID 139245530

IUPAC1-(1-fluoroethyl)-3-nitrobenzene
SMILESCC(F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H8FNO2/c1-6(9)7-3-2-4-8(5-7)10(11)12/h2-6H,1H3
InChIKeyOMTHNDMWXHKZSH-UHFFFAOYSA-N
MW169.15 g/mol
LogP2.63
Rot. Bonds2

About 1-(1-fluoroethyl)-3-nitrobenzene

1-(1-fluoroethyl)-3-nitrobenzene (PubChem CID 139245530) has the molecular formula C8H8FNO2 and a molecular weight of 169.15 g/mol. Its IUPAC name is 1-(1-fluoroethyl)-3-nitrobenzene.

Molecular Properties

Compound Name1-(1-fluoroethyl)-3-nitrobenzene
PubChem CID139245530
Molecular FormulaC8H8FNO2
Molecular Weight169.15 g/mol
Exact Mass169.05
IUPAC Name1-(1-fluoroethyl)-3-nitrobenzene
SMILESCC(F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H8FNO2/c1-6(9)7-3-2-4-8(5-7)10(11)12/h2-6H,1H3
InChIKeyOMTHNDMWXHKZSH-UHFFFAOYSA-N
XLogP2.63
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.15
LogP ≤ 52.63
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-(1-fluoroethyl)-3-nitrobenzene with MolForge

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

Launch Full Analysis

Related Compounds

ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
2-methyl-1-(3-nitrophenyl)pentan-1-amine
CID 107886414
1-but-3-en-2-yl-3-nitrobenzene
CID 10012463
1-(1-cyclobutylethyl)-3-nitrobenzene
CID 170732279
1-(3-nitrophenyl)ethyl sulfite
CID 174614635
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900

Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoroethyl)-3-nitrobenzene?
The IUPAC name of 1-(1-fluoroethyl)-3-nitrobenzene (CID 139245530) is 1-(1-fluoroethyl)-3-nitrobenzene.
What is the SMILES notation for 1-(1-fluoroethyl)-3-nitrobenzene?
The canonical SMILES for 1-(1-fluoroethyl)-3-nitrobenzene is CC(F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(1-fluoroethyl)-3-nitrobenzene?
The InChIKey is OMTHNDMWXHKZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO2/c1-6(9)7-3-2-4-8(5-7)10(11)12/h2-6H,1H3.
What are the key properties of 1-(1-fluoroethyl)-3-nitrobenzene?
1-(1-fluoroethyl)-3-nitrobenzene has a molecular weight of 169.15 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoroethyl)-3-nitrobenzene is sourced from PubChem (CID 139245530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).