2-(bromomethyl)-4-(trifluoromethoxy)aniline

C8H7BrF3NO — CID 119013247

IUPAC2-(bromomethyl)-4-(trifluoromethoxy)aniline
SMILESNc1ccc(OC(F)(F)F)cc1CBr
InChIInChI=1S/C8H7BrF3NO/c9-4-5-3-6(1-2-7(5)13)14-8(10,11)12/h1-3H,4,13H2
InChIKeyFIFFZHDKVHIGJJ-UHFFFAOYSA-N
MW270.05 g/mol
LogP3.06
Rot. Bonds2

About 2-(bromomethyl)-4-(trifluoromethoxy)aniline

2-(bromomethyl)-4-(trifluoromethoxy)aniline (PubChem CID 119013247) has the molecular formula C8H7BrF3NO and a molecular weight of 270.05 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-4-(trifluoromethoxy)aniline
PubChem CID119013247
Molecular FormulaC8H7BrF3NO
Molecular Weight270.05 g/mol
Exact Mass268.97
IUPAC Name2-(bromomethyl)-4-(trifluoromethoxy)aniline
SMILESNc1ccc(OC(F)(F)F)cc1CBr
InChIInChI=1S/C8H7BrF3NO/c9-4-5-3-6(1-2-7(5)13)14-8(10,11)12/h1-3H,4,13H2
InChIKeyFIFFZHDKVHIGJJ-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropyl)-4-(trifluoromethoxy)aniline
CID 170867746
2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde
CID 170997735
[2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid
CID 172779089
2-[(2-phenylhydrazinyl)methyl]-4-(trifluoromethoxy)aniline
CID 169386987
4-bromo-2-(bromomethyl)-5-(trifluoromethoxy)aniline
CID 119014137
2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene
CID 170997723
1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 98460898
2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline
CID 170863398
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol
CID 171892933
2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline
CID 83988086
2-amino-4-(trifluoromethoxy)benzenethiol
CID 154381732
1-bromo-2-(3-bromopropyl)-4-(trifluoromethoxy)benzene
CID 118800457

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of 2-(bromomethyl)-4-(trifluoromethoxy)aniline (CID 119013247) is 2-(bromomethyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-(bromomethyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for 2-(bromomethyl)-4-(trifluoromethoxy)aniline is Nc1ccc(OC(F)(F)F)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-(trifluoromethoxy)aniline?
The InChIKey is FIFFZHDKVHIGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO/c9-4-5-3-6(1-2-7(5)13)14-8(10,11)12/h1-3H,4,13H2.
What are the key properties of 2-(bromomethyl)-4-(trifluoromethoxy)aniline?
2-(bromomethyl)-4-(trifluoromethoxy)aniline has a molecular weight of 270.05 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 119013247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).