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

C8H5ClF3NO2 — CID 151045899

IUPAC2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene
SMILESO=[N+]([O-])c1ccc(CC(F)(F)F)cc1Cl
InChIInChI=1S/C8H5ClF3NO2/c9-6-3-5(4-8(10,11)12)1-2-7(6)13(14)15/h1-3H,4H2
InChIKeyMDBOECUQLFICQG-UHFFFAOYSA-N
MW239.58 g/mol
LogP3.35
Rot. Bonds2

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

2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene (PubChem CID 151045899) has the molecular formula C8H5ClF3NO2 and a molecular weight of 239.58 g/mol. Its IUPAC name is 2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene
PubChem CID151045899
Molecular FormulaC8H5ClF3NO2
Molecular Weight239.58 g/mol
Exact Mass239.00
IUPAC Name2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene
SMILESO=[N+]([O-])c1ccc(CC(F)(F)F)cc1Cl
InChIInChI=1S/C8H5ClF3NO2/c9-6-3-5(4-8(10,11)12)1-2-7(6)13(14)15/h1-3H,4H2
InChIKeyMDBOECUQLFICQG-UHFFFAOYSA-N
XLogP3.35
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.58
LogP ≤ 53.35
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'}

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Related Compounds

sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride
CID 173313725
2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106706680
2-chloro-4-(1-chloro-3,3,3-trifluoroprop-1-enyl)-1-nitrobenzene
CID 88636479
2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 67300541
N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide
CID 20562784
2-(carbamoylamino)-2-[(3-chloro-4-nitrophenyl)methyl]-3-phenoxypropanoic acid
CID 54548495
1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene
CID 123950202
4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene
CID 64757700
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene
CID 78977048
N-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide
CID 20562807
3-chloro-N-hexyl-4-nitroaniline
CID 80505222

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene?
The IUPAC name of 2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene (CID 151045899) is 2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene.
What is the SMILES notation for 2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene?
The canonical SMILES for 2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene is O=[N+]([O-])c1ccc(CC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene?
The InChIKey is MDBOECUQLFICQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2/c9-6-3-5(4-8(10,11)12)1-2-7(6)13(14)15/h1-3H,4H2.
What are the key properties of 2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene?
2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene has a molecular weight of 239.58 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene is sourced from PubChem (CID 151045899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).