N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline

C12H9BrClFN2 — CID 112581924

IUPACN-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline
SMILESFc1ccc(Cl)cc1NCc1cccc(Br)n1
InChIInChI=1S/C12H9BrClFN2/c13-12-3-1-2-9(17-12)7-16-11-6-8(14)4-5-10(11)15/h1-6,16H,7H2
InChIKeyJXBSZWXMBPYMPA-UHFFFAOYSA-N
MW315.57 g/mol
LogP4.25
Rot. Bonds3

About N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline

N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline (PubChem CID 112581924) has the molecular formula C12H9BrClFN2 and a molecular weight of 315.57 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline
PubChem CID112581924
Molecular FormulaC12H9BrClFN2
Molecular Weight315.57 g/mol
Exact Mass313.96
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline
SMILESFc1ccc(Cl)cc1NCc1cccc(Br)n1
InChIInChI=1S/C12H9BrClFN2/c13-12-3-1-2-9(17-12)7-16-11-6-8(14)4-5-10(11)15/h1-6,16H,7H2
InChIKeyJXBSZWXMBPYMPA-UHFFFAOYSA-N
XLogP4.25
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-bromo-2-pyridinyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 115937775
N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 115937982
N-[(6-bromo-2-pyridinyl)methyl]-2,4,5-trichloroaniline
CID 112581720
N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloroaniline
CID 112581737
N-[(6-bromo-2-pyridinyl)methyl]-4-fluoro-2-iodoaniline
CID 112582493
N-[(6-bromo-2-pyridinyl)methyl]-1-(4-chlorophenyl)methanamine
CID 112581883
5-chloro-2-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747144
4-chloro-2-fluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 63985866
5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzamide
CID 112582017
N-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline
CID 112581978
7-[(6-bromo-2-pyridinyl)methylamino]-6-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 115938007
5-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-2-methylaniline
CID 63993319

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline (CID 112581924) is N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline is Fc1ccc(Cl)cc1NCc1cccc(Br)n1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline?
The InChIKey is JXBSZWXMBPYMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2/c13-12-3-1-2-9(17-12)7-16-11-6-8(14)4-5-10(11)15/h1-6,16H,7H2.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline?
N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline has a molecular weight of 315.57 g/mol, XLogP of 4.25, 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]-5-chloro-2-fluoroaniline is sourced from PubChem (CID 112581924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).