4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline

C13H10BrF3N2O — CID 103192963

IUPAC4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cc(Br)ccc1NCc1cccnc1
InChIInChI=1S/C13H10BrF3N2O/c14-10-3-4-11(12(6-10)20-13(15,16)17)19-8-9-2-1-5-18-7-9/h1-7,19H,8H2
InChIKeyKIINXHVDOOLCEU-UHFFFAOYSA-N
MW347.13 g/mol
LogP4.35
Rot. Bonds4

About 4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline

4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline (PubChem CID 103192963) has the molecular formula C13H10BrF3N2O and a molecular weight of 347.13 g/mol. Its IUPAC name is 4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline
PubChem CID103192963
Molecular FormulaC13H10BrF3N2O
Molecular Weight347.13 g/mol
Exact Mass345.99
IUPAC Name4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cc(Br)ccc1NCc1cccnc1
InChIInChI=1S/C13H10BrF3N2O/c14-10-3-4-11(12(6-10)20-13(15,16)17)19-8-9-2-1-5-18-7-9/h1-7,19H,8H2
InChIKeyKIINXHVDOOLCEU-UHFFFAOYSA-N
XLogP4.35
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.13
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-bromo-2-(trifluoromethoxy)aniline
CID 103192753
4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline
CID 103193003
3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335847
4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 43115534
4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline
CID 103192772
5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile
CID 78994250
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-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103193205
4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103242797
N-[(5-fluoro-3-pyridinyl)methyl]-2-(trifluoromethoxy)aniline
CID 104953861
3-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 103193591

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline (CID 103192963) is 4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline is FC(F)(F)Oc1cc(Br)ccc1NCc1cccnc1.
What is the InChIKey of 4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline?
The InChIKey is KIINXHVDOOLCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O/c14-10-3-4-11(12(6-10)20-13(15,16)17)19-8-9-2-1-5-18-7-9/h1-7,19H,8H2.
What are the key properties of 4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline?
4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline has a molecular weight of 347.13 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 103192963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).