5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline

C12H8BrClF2N2 — CID 102853589

IUPAC5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline
SMILESFc1cc(F)c(NCc2ccncc2Cl)cc1Br
InChIInChI=1S/C12H8BrClF2N2/c13-8-3-12(11(16)4-10(8)15)18-5-7-1-2-17-6-9(7)14/h1-4,6,18H,5H2
InChIKeySGIJTUQWEZGYPS-UHFFFAOYSA-N
MW333.56 g/mol
LogP4.39
Rot. Bonds3

About 5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline

5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline (PubChem CID 102853589) has the molecular formula C12H8BrClF2N2 and a molecular weight of 333.56 g/mol. Its IUPAC name is 5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline
PubChem CID102853589
Molecular FormulaC12H8BrClF2N2
Molecular Weight333.56 g/mol
Exact Mass331.95
IUPAC Name5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline
SMILESFc1cc(F)c(NCc2ccncc2Cl)cc1Br
InChIInChI=1S/C12H8BrClF2N2/c13-8-3-12(11(16)4-10(8)15)18-5-7-1-2-17-6-9(7)14/h1-4,6,18H,5H2
InChIKeySGIJTUQWEZGYPS-UHFFFAOYSA-N
XLogP4.39
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102853232
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
3-bromo-N-(5-bromo-2,4-difluorophenyl)pyridin-4-amine
CID 102854834
5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline
CID 102853347
4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline
CID 107609420
N-[(2-bromophenyl)methyl]-4-chloropyridin-3-amine
CID 83166916
4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 107609889
5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline
CID 102852974
4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile
CID 102847201
5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
CID 106263798
3-chloro-N-[(3-methyl-4-pyridinyl)methyl]pyridin-4-amine
CID 114700905
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylpyridin-3-amine
CID 66161162

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline?
The IUPAC name of 5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline (CID 102853589) is 5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline.
What is the SMILES notation for 5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline?
The canonical SMILES for 5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline is Fc1cc(F)c(NCc2ccncc2Cl)cc1Br.
What is the InChIKey of 5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline?
The InChIKey is SGIJTUQWEZGYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF2N2/c13-8-3-12(11(16)4-10(8)15)18-5-7-1-2-17-6-9(7)14/h1-4,6,18H,5H2.
What are the key properties of 5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline?
5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline has a molecular weight of 333.56 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline is sourced from PubChem (CID 102853589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).