4-bromo-3-(2,2,2-trifluoroethoxy)aniline

C8H7BrF3NO — CID 99770357

IUPAC4-bromo-3-(2,2,2-trifluoroethoxy)aniline
SMILESNc1ccc(Br)c(OCC(F)(F)F)c1
InChIInChI=1S/C8H7BrF3NO/c9-6-2-1-5(13)3-7(6)14-4-8(10,11)12/h1-3H,4,13H2
InChIKeyMGKNUKRBJPVNAG-UHFFFAOYSA-N
MW270.05 g/mol
LogP2.97
Rot. Bonds2

About 4-bromo-3-(2,2,2-trifluoroethoxy)aniline

4-bromo-3-(2,2,2-trifluoroethoxy)aniline (PubChem CID 99770357) has the molecular formula C8H7BrF3NO and a molecular weight of 270.05 g/mol. Its IUPAC name is 4-bromo-3-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound Name4-bromo-3-(2,2,2-trifluoroethoxy)aniline
PubChem CID99770357
Molecular FormulaC8H7BrF3NO
Molecular Weight270.05 g/mol
Exact Mass268.97
IUPAC Name4-bromo-3-(2,2,2-trifluoroethoxy)aniline
SMILESNc1ccc(Br)c(OCC(F)(F)F)c1
InChIInChI=1S/C8H7BrF3NO/c9-6-2-1-5(13)3-7(6)14-4-8(10,11)12/h1-3H,4,13H2
InChIKeyMGKNUKRBJPVNAG-UHFFFAOYSA-N
XLogP2.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.05
LogP ≤ 52.97
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

4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
4-bromo-3-ethoxyaniline
CID 7015503
4-bromo-3-(trifluoromethoxy)aniline
CID 14129198
3-methyl-4-(2,2,2-trifluoroethoxy)aniline
CID 43165621
4-bromo-3-[[3-(trifluoromethyl)phenyl]methoxy]aniline
CID 103009232
3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline
CID 60759570
1,4-dibromo-2-fluoro-5-(2,2,2-trifluoroethoxy)benzene
CID 169337045
4-bromo-3-(ethoxymethoxy)aniline
CID 103009022
5-amino-2-(2,2,2-trifluoroethoxy)benzamide
CID 61312859
4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline
CID 103009139
4-bromo-3-heptoxyaniline
CID 103008551
6-(5-amino-2-bromophenoxy)hexan-1-ol
CID 107702035

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of 4-bromo-3-(2,2,2-trifluoroethoxy)aniline (CID 99770357) is 4-bromo-3-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for 4-bromo-3-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for 4-bromo-3-(2,2,2-trifluoroethoxy)aniline is Nc1ccc(Br)c(OCC(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is MGKNUKRBJPVNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO/c9-6-2-1-5(13)3-7(6)14-4-8(10,11)12/h1-3H,4,13H2.
What are the key properties of 4-bromo-3-(2,2,2-trifluoroethoxy)aniline?
4-bromo-3-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 270.05 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 99770357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).