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

C13H10BrF3N2O — CID 107335847

IUPAC3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCc2cccnc2)cc1Br
InChIInChI=1S/C13H10BrF3N2O/c14-11-6-10(3-4-12(11)20-13(15,16)17)19-8-9-2-1-5-18-7-9/h1-7,19H,8H2
InChIKeyVXSGOCZCYZUZIP-UHFFFAOYSA-N
MW347.13 g/mol
LogP4.35
Rot. Bonds4

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

3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline (PubChem CID 107335847) has the molecular formula C13H10BrF3N2O and a molecular weight of 347.13 g/mol. Its IUPAC name is 3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline
PubChem CID107335847
Molecular FormulaC13H10BrF3N2O
Molecular Weight347.13 g/mol
Exact Mass345.99
IUPAC Name3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCc2cccnc2)cc1Br
InChIInChI=1S/C13H10BrF3N2O/c14-11-6-10(3-4-12(11)20-13(15,16)17)19-8-9-2-1-5-18-7-9/h1-7,19H,8H2
InChIKeyVXSGOCZCYZUZIP-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline
CID 103192963
4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011
3-bromo-4-methyl-N-(pyridin-3-ylmethyl)aniline
CID 39375964
3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335870
3-bromo-N-[(5-bromothiophen-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335863
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342163
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline
CID 107342181
3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336003
3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336097
4-methyl-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 54943459
3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336102
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline (CID 107335847) is 3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1ccc(NCc2cccnc2)cc1Br.
What is the InChIKey of 3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline?
The InChIKey is VXSGOCZCYZUZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O/c14-11-6-10(3-4-12(11)20-13(15,16)17)19-8-9-2-1-5-18-7-9/h1-7,19H,8H2.
What are the key properties of 3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline?
3-bromo-N-(pyridin-3-ylmethyl)-4-(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 3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107335847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).