2-(4-chloro-2-ethyl-3-nitrophenyl)-2,2-difluoroacetic acid

C10H8ClF2NO4 — CID 66781640

IUPAC2-(4-chloro-2-ethyl-3-nitrophenyl)-2,2-difluoroacetic acid
SMILESCCc1c(C(F)(F)C(=O)O)ccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H8ClF2NO4/c1-2-5-6(10(12,13)9(15)16)3-4-7(11)8(5)14(17)18/h3-4H,2H2,1H3,(H,15,16)
InChIKeyTZFMKSVUAVGNMB-UHFFFAOYSA-N
MW279.63 g/mol
LogP2.99
Rot. Bonds4

About 2-(4-chloro-2-ethyl-3-nitrophenyl)-2,2-difluoroacetic acid

2-(4-chloro-2-ethyl-3-nitrophenyl)-2,2-difluoroacetic acid (PubChem CID 66781640) has the molecular formula C10H8ClF2NO4 and a molecular weight of 279.63 g/mol. Its IUPAC name is 2-(4-chloro-2-ethyl-3-nitrophenyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-ethyl-3-nitrophenyl)-2,2-difluoroacetic acid
PubChem CID66781640
Molecular FormulaC10H8ClF2NO4
Molecular Weight279.63 g/mol
Exact Mass279.01
IUPAC Name2-(4-chloro-2-ethyl-3-nitrophenyl)-2,2-difluoroacetic acid
SMILESCCc1c(C(F)(F)C(=O)O)ccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H8ClF2NO4/c1-2-5-6(10(12,13)9(15)16)3-4-7(11)8(5)14(17)18/h3-4H,2H2,1H3,(H,15,16)
InChIKeyTZFMKSVUAVGNMB-UHFFFAOYSA-N
XLogP2.99
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.63
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-ethyl-3-nitrophenyl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(4-chloro-2-ethyl-3-nitrophenyl)-2,2-difluoroacetic acid (CID 66781640) is 2-(4-chloro-2-ethyl-3-nitrophenyl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(4-chloro-2-ethyl-3-nitrophenyl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(4-chloro-2-ethyl-3-nitrophenyl)-2,2-difluoroacetic acid is CCc1c(C(F)(F)C(=O)O)ccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2-ethyl-3-nitrophenyl)-2,2-difluoroacetic acid?
The InChIKey is TZFMKSVUAVGNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2NO4/c1-2-5-6(10(12,13)9(15)16)3-4-7(11)8(5)14(17)18/h3-4H,2H2,1H3,(H,15,16).
What are the key properties of 2-(4-chloro-2-ethyl-3-nitrophenyl)-2,2-difluoroacetic acid?
2-(4-chloro-2-ethyl-3-nitrophenyl)-2,2-difluoroacetic acid has a molecular weight of 279.63 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-ethyl-3-nitrophenyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 66781640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).