3-chloro-4,5-difluoro-N-oxidoaniline

C6H3ClF2NO- — CID 149156219

IUPAC3-chloro-4,5-difluoro-N-oxidoaniline
SMILES[O-]Nc1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C6H3ClF2NO/c7-4-1-3(10-11)2-5(8)6(4)9/h1-2,10H/q-1
InChIKeyRQDRKNLVVMKXJH-UHFFFAOYSA-N
MW178.55 g/mol
LogP2.53
Rot. Bonds1

About 3-chloro-4,5-difluoro-N-oxidoaniline

3-chloro-4,5-difluoro-N-oxidoaniline (PubChem CID 149156219) has the molecular formula C6H3ClF2NO- and a molecular weight of 178.55 g/mol. Its IUPAC name is 3-chloro-4,5-difluoro-N-oxidoaniline.

Molecular Properties

Compound Name3-chloro-4,5-difluoro-N-oxidoaniline
PubChem CID149156219
Molecular FormulaC6H3ClF2NO-
Molecular Weight178.55 g/mol
Exact Mass177.99
IUPAC Name3-chloro-4,5-difluoro-N-oxidoaniline
SMILES[O-]Nc1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C6H3ClF2NO/c7-4-1-3(10-11)2-5(8)6(4)9/h1-2,10H/q-1
InChIKeyRQDRKNLVVMKXJH-UHFFFAOYSA-N
XLogP2.53
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.55
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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 3-chloro-4,5-difluoro-N-oxidoaniline?
The IUPAC name of 3-chloro-4,5-difluoro-N-oxidoaniline (CID 149156219) is 3-chloro-4,5-difluoro-N-oxidoaniline.
What is the SMILES notation for 3-chloro-4,5-difluoro-N-oxidoaniline?
The canonical SMILES for 3-chloro-4,5-difluoro-N-oxidoaniline is [O-]Nc1cc(F)c(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4,5-difluoro-N-oxidoaniline?
The InChIKey is RQDRKNLVVMKXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClF2NO/c7-4-1-3(10-11)2-5(8)6(4)9/h1-2,10H/q-1.
What are the key properties of 3-chloro-4,5-difluoro-N-oxidoaniline?
3-chloro-4,5-difluoro-N-oxidoaniline has a molecular weight of 178.55 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,5-difluoro-N-oxidoaniline is sourced from PubChem (CID 149156219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).