1,2-dichloro-1,1,2-trifluoro-2-nitroethane

C2Cl2F3NO2 — CID 23278501

IUPAC1,2-dichloro-1,1,2-trifluoro-2-nitroethane
SMILESO=[N+]([O-])C(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C2Cl2F3NO2/c3-1(5,6)2(4,7)8(9)10
InChIKeySPBRNHHSNNOUNI-UHFFFAOYSA-N
MW197.93 g/mol
LogP1.96
Rot. Bonds2

About 1,2-dichloro-1,1,2-trifluoro-2-nitroethane

1,2-dichloro-1,1,2-trifluoro-2-nitroethane (PubChem CID 23278501) has the molecular formula C2Cl2F3NO2 and a molecular weight of 197.93 g/mol. Its IUPAC name is 1,2-dichloro-1,1,2-trifluoro-2-nitroethane.

Molecular Properties

Compound Name1,2-dichloro-1,1,2-trifluoro-2-nitroethane
PubChem CID23278501
Molecular FormulaC2Cl2F3NO2
Molecular Weight197.93 g/mol
Exact Mass196.93
IUPAC Name1,2-dichloro-1,1,2-trifluoro-2-nitroethane
SMILESO=[N+]([O-])C(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C2Cl2F3NO2/c3-1(5,6)2(4,7)8(9)10
InChIKeySPBRNHHSNNOUNI-UHFFFAOYSA-N
XLogP1.96
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.93
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol
CID 14071414
sulfane;trichloro(nitro)methane
CID 158062482
sulfuryl difluoride;trichloro(nitro)methane
CID 87077102
1-chloro-1,1-difluoro-2-nitroethane
CID 13345479
2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane
CID 14047294
1-fluoro-1-nitroethanol
CID 19069852
2-chloro-2-fluoro-1-nitropropane
CID 12921665
[dichloro(fluoro)methoxy] nitrate
CID 522385
1,2-dichloro-1,1,2,2-tetrafluoroethane
CID 6429
beryllium dinitrate
CID 26126
2-fluoro-2,2-dinitroacetaldehyde
CID 88797653
2-fluoro-2,2-dinitroethane-1,1-diol
CID 57267178

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-1,1,2-trifluoro-2-nitroethane?
The IUPAC name of 1,2-dichloro-1,1,2-trifluoro-2-nitroethane (CID 23278501) is 1,2-dichloro-1,1,2-trifluoro-2-nitroethane.
What is the SMILES notation for 1,2-dichloro-1,1,2-trifluoro-2-nitroethane?
The canonical SMILES for 1,2-dichloro-1,1,2-trifluoro-2-nitroethane is O=[N+]([O-])C(F)(Cl)C(F)(F)Cl.
What is the InChIKey of 1,2-dichloro-1,1,2-trifluoro-2-nitroethane?
The InChIKey is SPBRNHHSNNOUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2Cl2F3NO2/c3-1(5,6)2(4,7)8(9)10.
What are the key properties of 1,2-dichloro-1,1,2-trifluoro-2-nitroethane?
1,2-dichloro-1,1,2-trifluoro-2-nitroethane has a molecular weight of 197.93 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-1,1,2-trifluoro-2-nitroethane is sourced from PubChem (CID 23278501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).