N-benzyl-4-bromo-2-(trifluoromethoxy)aniline

C14H11BrF3NO — CID 103192753

IUPACN-benzyl-4-bromo-2-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cc(Br)ccc1NCc1ccccc1
InChIInChI=1S/C14H11BrF3NO/c15-11-6-7-12(13(8-11)20-14(16,17)18)19-9-10-4-2-1-3-5-10/h1-8,19H,9H2
InChIKeyODSYYOZQRFNPDY-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.96
Rot. Bonds4

About N-benzyl-4-bromo-2-(trifluoromethoxy)aniline

N-benzyl-4-bromo-2-(trifluoromethoxy)aniline (PubChem CID 103192753) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is N-benzyl-4-bromo-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-benzyl-4-bromo-2-(trifluoromethoxy)aniline
PubChem CID103192753
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC NameN-benzyl-4-bromo-2-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cc(Br)ccc1NCc1ccccc1
InChIInChI=1S/C14H11BrF3NO/c15-11-6-7-12(13(8-11)20-14(16,17)18)19-9-10-4-2-1-3-5-10/h1-8,19H,9H2
InChIKeyODSYYOZQRFNPDY-UHFFFAOYSA-N
XLogP4.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline
CID 103193003
4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline
CID 103192963
N-benzyl-4-bromo-2-(trifluoromethyl)aniline
CID 60792374
4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline
CID 103192772
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103192805
4-bromo-N-(3,3-dimethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192792
4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
CID 103192759
4-bromo-N-(cyclopentylmethyl)-2-(trifluoromethoxy)aniline
CID 103192838
4-bromo-N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192902
4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline
CID 107900413
4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline
CID 103193196
4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103193205

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-2-(trifluoromethoxy)aniline?
The IUPAC name of N-benzyl-4-bromo-2-(trifluoromethoxy)aniline (CID 103192753) is N-benzyl-4-bromo-2-(trifluoromethoxy)aniline.
What is the SMILES notation for N-benzyl-4-bromo-2-(trifluoromethoxy)aniline?
The canonical SMILES for N-benzyl-4-bromo-2-(trifluoromethoxy)aniline is FC(F)(F)Oc1cc(Br)ccc1NCc1ccccc1.
What is the InChIKey of N-benzyl-4-bromo-2-(trifluoromethoxy)aniline?
The InChIKey is ODSYYOZQRFNPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c15-11-6-7-12(13(8-11)20-14(16,17)18)19-9-10-4-2-1-3-5-10/h1-8,19H,9H2.
What are the key properties of N-benzyl-4-bromo-2-(trifluoromethoxy)aniline?
N-benzyl-4-bromo-2-(trifluoromethoxy)aniline has a molecular weight of 346.15 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 103192753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).