N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline

C12H8BrCl3N2 — CID 112581720

IUPACN-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline
SMILESClc1cc(Cl)c(NCc2cccc(Br)n2)cc1Cl
InChIInChI=1S/C12H8BrCl3N2/c13-12-3-1-2-7(18-12)6-17-11-5-9(15)8(14)4-10(11)16/h1-5,17H,6H2
InChIKeyCRSAWZSRGVDKFT-UHFFFAOYSA-N
MW366.47 g/mol
LogP5.42
Rot. Bonds3

About N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline

N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline (PubChem CID 112581720) has the molecular formula C12H8BrCl3N2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline
PubChem CID112581720
Molecular FormulaC12H8BrCl3N2
Molecular Weight366.47 g/mol
Exact Mass363.89
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline
SMILESClc1cc(Cl)c(NCc2cccc(Br)n2)cc1Cl
InChIInChI=1S/C12H8BrCl3N2/c13-12-3-1-2-7(18-12)6-17-11-5-9(15)8(14)4-10(11)16/h1-5,17H,6H2
InChIKeyCRSAWZSRGVDKFT-UHFFFAOYSA-N
XLogP5.42
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline
CID 112581924
N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloroaniline
CID 112581737
N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 115937775
N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 115938086
1-N-[(6-bromo-2-pyridinyl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 112582054
N-[(6-bromo-2-pyridinyl)methyl]-2-propan-2-ylaniline
CID 112581724
N-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline
CID 112581978
N-[(6-bromo-2-pyridinyl)methyl]-3-chloro-4-methoxyaniline
CID 112581707
N-[(6-bromo-2-pyridinyl)methyl]-4-fluoro-2-iodoaniline
CID 112582493
2,4,5-trichloro-N-(quinoxalin-2-ylmethyl)aniline
CID 43759066
N-[(6-bromo-2-pyridinyl)methyl]-4-propan-2-ylaniline
CID 112581739
N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline
CID 112581894

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline (CID 112581720) is N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline is Clc1cc(Cl)c(NCc2cccc(Br)n2)cc1Cl.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline?
The InChIKey is CRSAWZSRGVDKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl3N2/c13-12-3-1-2-7(18-12)6-17-11-5-9(15)8(14)4-10(11)16/h1-5,17H,6H2.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline?
N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline has a molecular weight of 366.47 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline is sourced from PubChem (CID 112581720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).