2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline

C10H11ClF2N2O3 — CID 103081377

IUPAC2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCOCC(F)F)c(Cl)c1
InChIInChI=1S/C10H11ClF2N2O3/c11-8-5-7(15(16)17)1-2-9(8)14-3-4-18-6-10(12)13/h1-2,5,10,14H,3-4,6H2
InChIKeyKMNBANCMQZOYML-UHFFFAOYSA-N
MW280.66 g/mol
LogP2.94
Rot. Bonds7

About 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline

2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline (PubChem CID 103081377) has the molecular formula C10H11ClF2N2O3 and a molecular weight of 280.66 g/mol. Its IUPAC name is 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline
PubChem CID103081377
Molecular FormulaC10H11ClF2N2O3
Molecular Weight280.66 g/mol
Exact Mass280.04
IUPAC Name2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCOCC(F)F)c(Cl)c1
InChIInChI=1S/C10H11ClF2N2O3/c11-8-5-7(15(16)17)1-2-9(8)14-3-4-18-6-10(12)13/h1-2,5,10,14H,3-4,6H2
InChIKeyKMNBANCMQZOYML-UHFFFAOYSA-N
XLogP2.94
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.66
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline (CID 103081377) is 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCCOCC(F)F)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline?
The InChIKey is KMNBANCMQZOYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF2N2O3/c11-8-5-7(15(16)17)1-2-9(8)14-3-4-18-6-10(12)13/h1-2,5,10,14H,3-4,6H2.
What are the key properties of 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline?
2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline has a molecular weight of 280.66 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitroaniline is sourced from PubChem (CID 103081377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).