N-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline

C13H9BrClF3N2 — CID 104796648

IUPACN-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Cl)ccc1NCc1cncc(Br)c1
InChIInChI=1S/C13H9BrClF3N2/c14-9-3-8(5-19-7-9)6-20-12-2-1-10(15)4-11(12)13(16,17)18/h1-5,7,20H,6H2
InChIKeyGKQYFBPGXCVUCV-UHFFFAOYSA-N
MW365.58 g/mol
LogP5.13
Rot. Bonds3

About N-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline

N-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline (PubChem CID 104796648) has the molecular formula C13H9BrClF3N2 and a molecular weight of 365.58 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
PubChem CID104796648
Molecular FormulaC13H9BrClF3N2
Molecular Weight365.58 g/mol
Exact Mass363.96
IUPAC NameN-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Cl)ccc1NCc1cncc(Br)c1
InChIInChI=1S/C13H9BrClF3N2/c14-9-3-8(5-19-7-9)6-20-12-2-1-10(15)4-11(12)13(16,17)18/h1-5,7,20H,6H2
InChIKeyGKQYFBPGXCVUCV-UHFFFAOYSA-N
XLogP5.13
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 66473781
N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 115937775
N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 28534147
5-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-chloropyridin-3-amine
CID 114052008
4-bromo-N-[(4-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 60790630
6-[[4-chloro-2-(trifluoromethyl)anilino]methyl]pyridin-3-ol
CID 79775734
2-[4-chloro-2-(trifluoromethyl)anilino]-N-(pyridin-4-ylmethyl)acetamide
CID 108999863
N-[(5-bromo-3-pyridinyl)methyl]-2,4-dimethylaniline
CID 104796608
N-[(5-bromo-3-pyridinyl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
CID 104796903
4-chloro-N-(1H-pyrazol-5-ylmethyl)-2-(trifluoromethyl)aniline
CID 43662296
4-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 62742684
N-benzyl-4-bromo-2-(trifluoromethyl)aniline
CID 60792374

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline (CID 104796648) is N-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline is FC(F)(F)c1cc(Cl)ccc1NCc1cncc(Br)c1.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline?
The InChIKey is GKQYFBPGXCVUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF3N2/c14-9-3-8(5-19-7-9)6-20-12-2-1-10(15)4-11(12)13(16,17)18/h1-5,7,20H,6H2.
What are the key properties of N-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline?
N-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline has a molecular weight of 365.58 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 104796648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).