3,6-dichloro-2-fluoroaniline

C6H4Cl2FN — CID 46737655

IUPAC3,6-dichloro-2-fluoroaniline
SMILESNc1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C6H4Cl2FN/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,10H2
InChIKeyQNMHNBIMWNQSAL-UHFFFAOYSA-N
MW180.01 g/mol
LogP2.71
Rot. Bonds

About 3,6-dichloro-2-fluoroaniline

3,6-dichloro-2-fluoroaniline (PubChem CID 46737655) has the molecular formula C6H4Cl2FN and a molecular weight of 180.01 g/mol. Its IUPAC name is 3,6-dichloro-2-fluoroaniline.

Molecular Properties

Compound Name3,6-dichloro-2-fluoroaniline
PubChem CID46737655
Molecular FormulaC6H4Cl2FN
Molecular Weight180.01 g/mol
Exact Mass178.97
IUPAC Name3,6-dichloro-2-fluoroaniline
SMILESNc1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C6H4Cl2FN/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,10H2
InChIKeyQNMHNBIMWNQSAL-UHFFFAOYSA-N
XLogP2.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.01
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-fluoroaniline?
The IUPAC name of 3,6-dichloro-2-fluoroaniline (CID 46737655) is 3,6-dichloro-2-fluoroaniline.
What is the SMILES notation for 3,6-dichloro-2-fluoroaniline?
The canonical SMILES for 3,6-dichloro-2-fluoroaniline is Nc1c(Cl)ccc(Cl)c1F.
What is the InChIKey of 3,6-dichloro-2-fluoroaniline?
The InChIKey is QNMHNBIMWNQSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2FN/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,10H2.
What are the key properties of 3,6-dichloro-2-fluoroaniline?
3,6-dichloro-2-fluoroaniline has a molecular weight of 180.01 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-fluoroaniline is sourced from PubChem (CID 46737655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).