3-bromo-4-(fluoromethoxy)aniline

C7H7BrFNO — CID 174521231

IUPAC3-bromo-4-(fluoromethoxy)aniline
SMILESNc1ccc(OCF)c(Br)c1
InChIInChI=1S/C7H7BrFNO/c8-6-3-5(10)1-2-7(6)11-4-9/h1-3H,4,10H2
InChIKeyQDISPAHNDZURRH-UHFFFAOYSA-N
MW220.04 g/mol
LogP2.34
Rot. Bonds2

About 3-bromo-4-(fluoromethoxy)aniline

3-bromo-4-(fluoromethoxy)aniline (PubChem CID 174521231) has the molecular formula C7H7BrFNO and a molecular weight of 220.04 g/mol. Its IUPAC name is 3-bromo-4-(fluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-4-(fluoromethoxy)aniline
PubChem CID174521231
Molecular FormulaC7H7BrFNO
Molecular Weight220.04 g/mol
Exact Mass218.97
IUPAC Name3-bromo-4-(fluoromethoxy)aniline
SMILESNc1ccc(OCF)c(Br)c1
InChIInChI=1S/C7H7BrFNO/c8-6-3-5(10)1-2-7(6)11-4-9/h1-3H,4,10H2
InChIKeyQDISPAHNDZURRH-UHFFFAOYSA-N
XLogP2.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.04
LogP ≤ 52.34
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

P-Anisidine
CID 7732
4-(Trifluoromethoxy)aniline
CID 600848
4-Amino-2-bromophenol
CID 14440265
4-(Difluoromethoxy)aniline
CID 737363
4-(4-Bromophenoxy)aniline
CID 759367
4-Bromo-3-methoxyaniline
CID 7018254
3-Fluoro-4-methoxyaniline
CID 581110
2-Bromo-4-nitroanisole
CID 78870
3-Bromo-4-methoxyaniline
CID 961083
2-Bromo-4-(trifluoromethoxy)aniline
CID 688296
3-Bromo-4-(trifluoromethoxy)aniline
CID 2736418
2,6-Dibromo-4-trifluoromethoxyaniline
CID 2736797

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(fluoromethoxy)aniline?
The IUPAC name of 3-bromo-4-(fluoromethoxy)aniline (CID 174521231) is 3-bromo-4-(fluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-4-(fluoromethoxy)aniline?
The canonical SMILES for 3-bromo-4-(fluoromethoxy)aniline is Nc1ccc(OCF)c(Br)c1.
What is the InChIKey of 3-bromo-4-(fluoromethoxy)aniline?
The InChIKey is QDISPAHNDZURRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrFNO/c8-6-3-5(10)1-2-7(6)11-4-9/h1-3H,4,10H2.
What are the key properties of 3-bromo-4-(fluoromethoxy)aniline?
3-bromo-4-(fluoromethoxy)aniline has a molecular weight of 220.04 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(fluoromethoxy)aniline is sourced from PubChem (CID 174521231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).