3-bromo-5-(2,2-difluoroethoxy)aniline

C8H8BrF2NO — CID 99770347

IUPAC3-bromo-5-(2,2-difluoroethoxy)aniline
SMILESNc1cc(Br)cc(OCC(F)F)c1
InChIInChI=1S/C8H8BrF2NO/c9-5-1-6(12)3-7(2-5)13-4-8(10)11/h1-3,8H,4,12H2
InChIKeyHUYCNFAHIXQTIG-UHFFFAOYSA-N
MW252.06 g/mol
LogP2.68
Rot. Bonds3

About 3-bromo-5-(2,2-difluoroethoxy)aniline

3-bromo-5-(2,2-difluoroethoxy)aniline (PubChem CID 99770347) has the molecular formula C8H8BrF2NO and a molecular weight of 252.06 g/mol. Its IUPAC name is 3-bromo-5-(2,2-difluoroethoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-(2,2-difluoroethoxy)aniline
PubChem CID99770347
Molecular FormulaC8H8BrF2NO
Molecular Weight252.06 g/mol
Exact Mass250.98
IUPAC Name3-bromo-5-(2,2-difluoroethoxy)aniline
SMILESNc1cc(Br)cc(OCC(F)F)c1
InChIInChI=1S/C8H8BrF2NO/c9-5-1-6(12)3-7(2-5)13-4-8(10)11/h1-3,8H,4,12H2
InChIKeyHUYCNFAHIXQTIG-UHFFFAOYSA-N
XLogP2.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.06
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-(2-methylbutoxy)aniline
CID 103588278
3-bromo-5-(2-methylpentoxy)aniline
CID 103588132
3-(3-amino-5-bromophenoxy)propan-1-ol
CID 103588186
3-bromo-5-(2-methoxyethoxy)aniline
CID 103588174
3-bromo-5-(2-ethylsulfanylethoxy)aniline
CID 103588150
5-(3-amino-5-bromophenoxy)pentanenitrile
CID 103588013
3-bromo-5-octoxyaniline
CID 103588114
3-bromo-5-(2-ethylsulfonylethoxy)aniline
CID 103588124
3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 103588250
3-bromo-5-(2-cyclopropylethoxy)aniline
CID 103588286
3-bromo-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 103588205
3-bromo-5-(3-ethoxypropoxy)aniline
CID 103588246

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,2-difluoroethoxy)aniline?
The IUPAC name of 3-bromo-5-(2,2-difluoroethoxy)aniline (CID 99770347) is 3-bromo-5-(2,2-difluoroethoxy)aniline.
What is the SMILES notation for 3-bromo-5-(2,2-difluoroethoxy)aniline?
The canonical SMILES for 3-bromo-5-(2,2-difluoroethoxy)aniline is Nc1cc(Br)cc(OCC(F)F)c1.
What is the InChIKey of 3-bromo-5-(2,2-difluoroethoxy)aniline?
The InChIKey is HUYCNFAHIXQTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF2NO/c9-5-1-6(12)3-7(2-5)13-4-8(10)11/h1-3,8H,4,12H2.
What are the key properties of 3-bromo-5-(2,2-difluoroethoxy)aniline?
3-bromo-5-(2,2-difluoroethoxy)aniline has a molecular weight of 252.06 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,2-difluoroethoxy)aniline is sourced from PubChem (CID 99770347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).