4-bromo-2,3-dichloro-N-(1,1-difluoropropan-2-yl)aniline

C9H8BrCl2F2N — CID 107787808

IUPAC4-bromo-2,3-dichloro-N-(1,1-difluoropropan-2-yl)aniline
SMILESCC(Nc1ccc(Br)c(Cl)c1Cl)C(F)F
InChIInChI=1S/C9H8BrCl2F2N/c1-4(9(13)14)15-6-3-2-5(10)7(11)8(6)12/h2-4,9,15H,1H3
InChIKeyKGSBUWHPXKJGJL-UHFFFAOYSA-N
MW318.98 g/mol
LogP4.82
Rot. Bonds3

About 4-bromo-2,3-dichloro-N-(1,1-difluoropropan-2-yl)aniline

4-bromo-2,3-dichloro-N-(1,1-difluoropropan-2-yl)aniline (PubChem CID 107787808) has the molecular formula C9H8BrCl2F2N and a molecular weight of 318.98 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-(1,1-difluoropropan-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-(1,1-difluoropropan-2-yl)aniline
PubChem CID107787808
Molecular FormulaC9H8BrCl2F2N
Molecular Weight318.98 g/mol
Exact Mass316.92
IUPAC Name4-bromo-2,3-dichloro-N-(1,1-difluoropropan-2-yl)aniline
SMILESCC(Nc1ccc(Br)c(Cl)c1Cl)C(F)F
InChIInChI=1S/C9H8BrCl2F2N/c1-4(9(13)14)15-6-3-2-5(10)7(11)8(6)12/h2-4,9,15H,1H3
InChIKeyKGSBUWHPXKJGJL-UHFFFAOYSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.98
LogP ≤ 54.82
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-(1,1-difluoropropan-2-yl)aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-(1,1-difluoropropan-2-yl)aniline (CID 107787808) is 4-bromo-2,3-dichloro-N-(1,1-difluoropropan-2-yl)aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-(1,1-difluoropropan-2-yl)aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-(1,1-difluoropropan-2-yl)aniline is CC(Nc1ccc(Br)c(Cl)c1Cl)C(F)F.
What is the InChIKey of 4-bromo-2,3-dichloro-N-(1,1-difluoropropan-2-yl)aniline?
The InChIKey is KGSBUWHPXKJGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrCl2F2N/c1-4(9(13)14)15-6-3-2-5(10)7(11)8(6)12/h2-4,9,15H,1H3.
What are the key properties of 4-bromo-2,3-dichloro-N-(1,1-difluoropropan-2-yl)aniline?
4-bromo-2,3-dichloro-N-(1,1-difluoropropan-2-yl)aniline has a molecular weight of 318.98 g/mol, XLogP of 4.82, 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-(1,1-difluoropropan-2-yl)aniline is sourced from PubChem (CID 107787808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).