4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline

C14H11BrF3NO — CID 81117259

IUPAC4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(COc2ccccc2Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H11BrF3NO/c15-12-3-1-2-4-13(12)20-8-9-5-6-10(19)7-11(9)14(16,17)18/h1-7H,8,19H2
InChIKeyOHWHQZCMDYMHOX-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.63
Rot. Bonds3

About 4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline

4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline (PubChem CID 81117259) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is 4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline
PubChem CID81117259
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Name4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(COc2ccccc2Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H11BrF3NO/c15-12-3-1-2-4-13(12)20-8-9-5-6-10(19)7-11(9)14(16,17)18/h1-7H,8,19H2
InChIKeyOHWHQZCMDYMHOX-UHFFFAOYSA-N
XLogP4.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.63
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-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline
CID 81117044
4-[(2-bromo-5-fluorophenyl)methoxy]-3-(trifluoromethyl)aniline
CID 63404713
4-[(2,6-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline
CID 81117337
4-[(2,6-difluorophenoxy)methyl]-3-(trifluoromethyl)aniline
CID 81264640
3-[(2-bromophenoxy)methyl]-4-methoxyaniline
CID 43134680
1,4-dibromo-2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]benzene
CID 86588170
3-bromo-4-[(2-bromophenyl)methoxy]aniline
CID 82827730
4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline
CID 64769075
3-[(2-bromophenoxy)methyl]-1-benzofuran-5-amine
CID 117174245
4-(fluoromethyl)-3-(trifluoromethyl)aniline
CID 91883575
3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline
CID 116688671
4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline
CID 158064528

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline (CID 81117259) is 4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline is Nc1ccc(COc2ccccc2Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is OHWHQZCMDYMHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c15-12-3-1-2-4-13(12)20-8-9-5-6-10(19)7-11(9)14(16,17)18/h1-7H,8,19H2.
What are the key properties of 4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline?
4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 346.15 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81117259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).