2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline

C14H12BrF3N2 — CID 114701044

IUPAC2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline
SMILESCc1cnccc1CNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H12BrF3N2/c1-9-7-19-5-4-10(9)8-20-13-3-2-11(6-12(13)15)14(16,17)18/h2-7,20H,8H2,1H3
InChIKeyJWXBISPHULSVKA-UHFFFAOYSA-N
MW345.16 g/mol
LogP4.78
Rot. Bonds3

About 2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline

2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 114701044) has the molecular formula C14H12BrF3N2 and a molecular weight of 345.16 g/mol. Its IUPAC name is 2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline
PubChem CID114701044
Molecular FormulaC14H12BrF3N2
Molecular Weight345.16 g/mol
Exact Mass344.01
IUPAC Name2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline
SMILESCc1cnccc1CNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H12BrF3N2/c1-9-7-19-5-4-10(9)8-20-13-3-2-11(6-12(13)15)14(16,17)18/h2-7,20H,8H2,1H3
InChIKeyJWXBISPHULSVKA-UHFFFAOYSA-N
XLogP4.78
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
CID 103846358
2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline
CID 82736346
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
CID 115511648
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259
2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 106896638
3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
CID 114957587
N-[(3-methyl-4-pyridinyl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 114698972
3-chloro-N-[(3-methyl-4-pyridinyl)methyl]pyridin-4-amine
CID 114700905
2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline
CID 56636672
2-methyl-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)aniline
CID 66478762
2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
CID 115511612
2-bromo-4-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 115520630

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline (CID 114701044) is 2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline is Cc1cnccc1CNc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is JWXBISPHULSVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2/c1-9-7-19-5-4-10(9)8-20-13-3-2-11(6-12(13)15)14(16,17)18/h2-7,20H,8H2,1H3.
What are the key properties of 2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline?
2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 345.16 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 114701044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).