4-bromo-2,3-dichloro-N-(2,2-difluoroethyl)aniline

C8H6BrCl2F2N — CID 107788870

IUPAC4-bromo-2,3-dichloro-N-(2,2-difluoroethyl)aniline
SMILESFC(F)CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C8H6BrCl2F2N/c9-4-1-2-5(8(11)7(4)10)14-3-6(12)13/h1-2,6,14H,3H2
InChIKeyPOKKJBAWKBPCAS-UHFFFAOYSA-N
MW304.95 g/mol
LogP4.43
Rot. Bonds3

About 4-bromo-2,3-dichloro-N-(2,2-difluoroethyl)aniline

4-bromo-2,3-dichloro-N-(2,2-difluoroethyl)aniline (PubChem CID 107788870) has the molecular formula C8H6BrCl2F2N and a molecular weight of 304.95 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-(2,2-difluoroethyl)aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-(2,2-difluoroethyl)aniline
PubChem CID107788870
Molecular FormulaC8H6BrCl2F2N
Molecular Weight304.95 g/mol
Exact Mass302.90
IUPAC Name4-bromo-2,3-dichloro-N-(2,2-difluoroethyl)aniline
SMILESFC(F)CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C8H6BrCl2F2N/c9-4-1-2-5(8(11)7(4)10)14-3-6(12)13/h1-2,6,14H,3H2
InChIKeyPOKKJBAWKBPCAS-UHFFFAOYSA-N
XLogP4.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.95
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-(2,2-difluoroethyl)aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-(2,2-difluoroethyl)aniline (CID 107788870) is 4-bromo-2,3-dichloro-N-(2,2-difluoroethyl)aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-(2,2-difluoroethyl)aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-(2,2-difluoroethyl)aniline is FC(F)CNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-(2,2-difluoroethyl)aniline?
The InChIKey is POKKJBAWKBPCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrCl2F2N/c9-4-1-2-5(8(11)7(4)10)14-3-6(12)13/h1-2,6,14H,3H2.
What are the key properties of 4-bromo-2,3-dichloro-N-(2,2-difluoroethyl)aniline?
4-bromo-2,3-dichloro-N-(2,2-difluoroethyl)aniline has a molecular weight of 304.95 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-(2,2-difluoroethyl)aniline is sourced from PubChem (CID 107788870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).