1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene

C8H6ClF2NO3 — CID 134985893

IUPAC1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OCC(F)(F)Cl)cc1
InChIInChI=1S/C8H6ClF2NO3/c9-8(10,11)5-15-7-3-1-6(2-4-7)12(13)14/h1-4H,5H2
InChIKeyKAAKENDDAWPIMV-UHFFFAOYSA-N
MW237.59 g/mol
LogP2.81
Rot. Bonds4

About 1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene

1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene (PubChem CID 134985893) has the molecular formula C8H6ClF2NO3 and a molecular weight of 237.59 g/mol. Its IUPAC name is 1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene
PubChem CID134985893
Molecular FormulaC8H6ClF2NO3
Molecular Weight237.59 g/mol
Exact Mass237.00
IUPAC Name1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OCC(F)(F)Cl)cc1
InChIInChI=1S/C8H6ClF2NO3/c9-8(10,11)5-15-7-3-1-6(2-4-7)12(13)14/h1-4H,5H2
InChIKeyKAAKENDDAWPIMV-UHFFFAOYSA-N
XLogP2.81
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.59
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-chloro-2,2-difluoroethoxy)-4-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

1-(2-chloro-1,1,2,2-tetrafluoroethoxy)-4-nitrobenzene
CID 12030755
1-(iodomethoxy)-4-nitrobenzene
CID 70647757
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
N-methyl-1-(4-nitrophenoxy)methanamine
CID 58708535
1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871558
2-amino-2-cyclopropyl-3-(4-nitrophenoxy)propanenitrile
CID 63907786
N-[2-(4-nitrophenoxy)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106212599
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
3-(4-nitrophenoxy)propanoate
CID 6993075
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene?
The IUPAC name of 1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene (CID 134985893) is 1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene.
What is the SMILES notation for 1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene?
The canonical SMILES for 1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene is O=[N+]([O-])c1ccc(OCC(F)(F)Cl)cc1.
What is the InChIKey of 1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene?
The InChIKey is KAAKENDDAWPIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO3/c9-8(10,11)5-15-7-3-1-6(2-4-7)12(13)14/h1-4H,5H2.
What are the key properties of 1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene?
1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene has a molecular weight of 237.59 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene is sourced from PubChem (CID 134985893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).