2-chloro-6-fluoro-4-(oxiran-2-yl)aniline

C8H7ClFNO — CID 141286038

IUPAC2-chloro-6-fluoro-4-(oxiran-2-yl)aniline
SMILESNc1c(F)cc(C2CO2)cc1Cl
InChIInChI=1S/C8H7ClFNO/c9-5-1-4(7-3-12-7)2-6(10)8(5)11/h1-2,7H,3,11H2
InChIKeyQFPJSPIGWSNKSN-UHFFFAOYSA-N
MW187.60 g/mol
LogP2.13
Rot. Bonds1

About 2-chloro-6-fluoro-4-(oxiran-2-yl)aniline

2-chloro-6-fluoro-4-(oxiran-2-yl)aniline (PubChem CID 141286038) has the molecular formula C8H7ClFNO and a molecular weight of 187.60 g/mol. Its IUPAC name is 2-chloro-6-fluoro-4-(oxiran-2-yl)aniline.

Molecular Properties

Compound Name2-chloro-6-fluoro-4-(oxiran-2-yl)aniline
PubChem CID141286038
Molecular FormulaC8H7ClFNO
Molecular Weight187.60 g/mol
Exact Mass187.02
IUPAC Name2-chloro-6-fluoro-4-(oxiran-2-yl)aniline
SMILESNc1c(F)cc(C2CO2)cc1Cl
InChIInChI=1S/C8H7ClFNO/c9-5-1-4(7-3-12-7)2-6(10)8(5)11/h1-2,7H,3,11H2
InChIKeyQFPJSPIGWSNKSN-UHFFFAOYSA-N
XLogP2.13
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.60
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-4-(oxiran-2-yl)aniline?
The IUPAC name of 2-chloro-6-fluoro-4-(oxiran-2-yl)aniline (CID 141286038) is 2-chloro-6-fluoro-4-(oxiran-2-yl)aniline.
What is the SMILES notation for 2-chloro-6-fluoro-4-(oxiran-2-yl)aniline?
The canonical SMILES for 2-chloro-6-fluoro-4-(oxiran-2-yl)aniline is Nc1c(F)cc(C2CO2)cc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-4-(oxiran-2-yl)aniline?
The InChIKey is QFPJSPIGWSNKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO/c9-5-1-4(7-3-12-7)2-6(10)8(5)11/h1-2,7H,3,11H2.
What are the key properties of 2-chloro-6-fluoro-4-(oxiran-2-yl)aniline?
2-chloro-6-fluoro-4-(oxiran-2-yl)aniline has a molecular weight of 187.60 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-4-(oxiran-2-yl)aniline is sourced from PubChem (CID 141286038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).