N-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline

C12H8BrCl2FN2 — CID 107572987

IUPACN-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline
SMILESFc1c(Cl)cc(NCc2ccc(Br)cn2)cc1Cl
InChIInChI=1S/C12H8BrCl2FN2/c13-7-1-2-8(17-5-7)6-18-9-3-10(14)12(16)11(15)4-9/h1-5,18H,6H2
InChIKeyWBTZZCXRUPKUOV-UHFFFAOYSA-N
MW350.02 g/mol
LogP4.90
Rot. Bonds3

About N-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline

N-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline (PubChem CID 107572987) has the molecular formula C12H8BrCl2FN2 and a molecular weight of 350.02 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline
PubChem CID107572987
Molecular FormulaC12H8BrCl2FN2
Molecular Weight350.02 g/mol
Exact Mass347.92
IUPAC NameN-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline
SMILESFc1c(Cl)cc(NCc2ccc(Br)cn2)cc1Cl
InChIInChI=1S/C12H8BrCl2FN2/c13-7-1-2-8(17-5-7)6-18-9-3-10(14)12(16)11(15)4-9/h1-5,18H,6H2
InChIKeyWBTZZCXRUPKUOV-UHFFFAOYSA-N
XLogP4.90
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.02
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-pyridinyl)methyl]-2,6-dichloroaniline
CID 65467806
N-[(5-bromo-2-pyridinyl)methyl]-2-chloro-5-methylaniline
CID 113344581
N-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline
CID 104811172
N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline
CID 107632508
4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-methoxyaniline
CID 79479390
5-bromo-N-[(5-chloro-2-pyridinyl)methyl]pyrimidin-2-amine
CID 122156984
N-[(5-bromo-2-pyridinyl)methyl]-3-fluoro-2-iodoaniline
CID 114258358
4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline
CID 79767441
3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline
CID 107572617
3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline
CID 107573899
N-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine
CID 113455886
3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline
CID 107572672

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline?
The IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline (CID 107572987) is N-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline is Fc1c(Cl)cc(NCc2ccc(Br)cn2)cc1Cl.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline?
The InChIKey is WBTZZCXRUPKUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl2FN2/c13-7-1-2-8(17-5-7)6-18-9-3-10(14)12(16)11(15)4-9/h1-5,18H,6H2.
What are the key properties of N-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline?
N-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline has a molecular weight of 350.02 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline is sourced from PubChem (CID 107572987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).