3-bromo-5-fluoro-2-methoxy-4-(trifluoromethoxy)aniline

C8H6BrF4NO2 — CID 98041889

IUPAC3-bromo-5-fluoro-2-methoxy-4-(trifluoromethoxy)aniline
SMILESCOc1c(N)cc(F)c(OC(F)(F)F)c1Br
InChIInChI=1S/C8H6BrF4NO2/c1-15-7-4(14)2-3(10)6(5(7)9)16-8(11,12)13/h2H,14H2,1H3
InChIKeyCIKFNPSYVUOVCB-UHFFFAOYSA-N
MW304.04 g/mol
LogP3.08
Rot. Bonds2

About 3-bromo-5-fluoro-2-methoxy-4-(trifluoromethoxy)aniline

3-bromo-5-fluoro-2-methoxy-4-(trifluoromethoxy)aniline (PubChem CID 98041889) has the molecular formula C8H6BrF4NO2 and a molecular weight of 304.04 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-methoxy-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-methoxy-4-(trifluoromethoxy)aniline
PubChem CID98041889
Molecular FormulaC8H6BrF4NO2
Molecular Weight304.04 g/mol
Exact Mass302.95
IUPAC Name3-bromo-5-fluoro-2-methoxy-4-(trifluoromethoxy)aniline
SMILESCOc1c(N)cc(F)c(OC(F)(F)F)c1Br
InChIInChI=1S/C8H6BrF4NO2/c1-15-7-4(14)2-3(10)6(5(7)9)16-8(11,12)13/h2H,14H2,1H3
InChIKeyCIKFNPSYVUOVCB-UHFFFAOYSA-N
XLogP3.08
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.04
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-fluoro-2,4-dimethoxyaniline
CID 84803833
2-bromo-3,5-difluoro-4-methoxyaniline
CID 141136680
2-bromo-4-fluoro-3-(trifluoromethoxy)aniline
CID 119010333
1,2-dibromo-3,5-difluoro-4-(trifluoromethoxy)benzene
CID 118841593
3-fluoro-5-methyl-4-(trifluoromethoxy)aniline
CID 130883665
2-(aminomethyl)-6-methoxy-3-(trifluoromethoxy)pyridin-4-amine
CID 118824129
5-ethyl-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 56617585
5-bromo-1,3-difluoro-2-methoxybenzene
CID 2773287
4-amino-2,6-difluoro-3-methoxyphenol
CID 84766766
[3-amino-2-methoxy-5-(trifluoromethoxy)phenyl]methanol
CID 126674741
5-bromo-1,3-difluoro-2-methoxybenzene;ethane
CID 144516394
5-(aminomethyl)-3-bromo-2-(trifluoromethoxy)aniline
CID 131397954

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-2-methoxy-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-5-fluoro-2-methoxy-4-(trifluoromethoxy)aniline (CID 98041889) is 3-bromo-5-fluoro-2-methoxy-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-5-fluoro-2-methoxy-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-5-fluoro-2-methoxy-4-(trifluoromethoxy)aniline is COc1c(N)cc(F)c(OC(F)(F)F)c1Br.
What is the InChIKey of 3-bromo-5-fluoro-2-methoxy-4-(trifluoromethoxy)aniline?
The InChIKey is CIKFNPSYVUOVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF4NO2/c1-15-7-4(14)2-3(10)6(5(7)9)16-8(11,12)13/h2H,14H2,1H3.
What are the key properties of 3-bromo-5-fluoro-2-methoxy-4-(trifluoromethoxy)aniline?
3-bromo-5-fluoro-2-methoxy-4-(trifluoromethoxy)aniline has a molecular weight of 304.04 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-2-methoxy-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 98041889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).