(5-chloro-2-nitrophenyl)methyl 2,2,2-trifluoroacetate

C9H5ClF3NO4 — CID 91695149

IUPAC(5-chloro-2-nitrophenyl)methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1cc(Cl)ccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C9H5ClF3NO4/c10-6-1-2-7(14(16)17)5(3-6)4-18-8(15)9(11,12)13/h1-3H,4H2
InChIKeyMGFLHUMOUOSMST-UHFFFAOYSA-N
MW283.59 g/mol
LogP2.85
Rot. Bonds3

About (5-chloro-2-nitrophenyl)methyl 2,2,2-trifluoroacetate

(5-chloro-2-nitrophenyl)methyl 2,2,2-trifluoroacetate (PubChem CID 91695149) has the molecular formula C9H5ClF3NO4 and a molecular weight of 283.59 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)methyl 2,2,2-trifluoroacetate
PubChem CID91695149
Molecular FormulaC9H5ClF3NO4
Molecular Weight283.59 g/mol
Exact Mass282.99
IUPAC Name(5-chloro-2-nitrophenyl)methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1cc(Cl)ccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C9H5ClF3NO4/c10-6-1-2-7(14(16)17)5(3-6)4-18-8(15)9(11,12)13/h1-3H,4H2
InChIKeyMGFLHUMOUOSMST-UHFFFAOYSA-N
XLogP2.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.59
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-chloro-2-nitrophenyl)methyl 2,2,2-trifluoroacetate 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 (5-chloro-2-nitrophenyl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (5-chloro-2-nitrophenyl)methyl 2,2,2-trifluoroacetate (CID 91695149) is (5-chloro-2-nitrophenyl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (5-chloro-2-nitrophenyl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (5-chloro-2-nitrophenyl)methyl 2,2,2-trifluoroacetate is O=C(OCc1cc(Cl)ccc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of (5-chloro-2-nitrophenyl)methyl 2,2,2-trifluoroacetate?
The InChIKey is MGFLHUMOUOSMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO4/c10-6-1-2-7(14(16)17)5(3-6)4-18-8(15)9(11,12)13/h1-3H,4H2.
What are the key properties of (5-chloro-2-nitrophenyl)methyl 2,2,2-trifluoroacetate?
(5-chloro-2-nitrophenyl)methyl 2,2,2-trifluoroacetate has a molecular weight of 283.59 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91695149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).