N-[(5-bromo-2-pyridinyl)methyl]-3-fluoro-2-iodoaniline

C12H9BrFIN2 — CID 114258358

IUPACN-[(5-bromo-2-pyridinyl)methyl]-3-fluoro-2-iodoaniline
SMILESFc1cccc(NCc2ccc(Br)cn2)c1I
InChIInChI=1S/C12H9BrFIN2/c13-8-4-5-9(16-6-8)7-17-11-3-1-2-10(14)12(11)15/h1-6,17H,7H2
InChIKeyWRAINBHELXNBGR-UHFFFAOYSA-N
MW407.02 g/mol
LogP4.20
Rot. Bonds3

About N-[(5-bromo-2-pyridinyl)methyl]-3-fluoro-2-iodoaniline

N-[(5-bromo-2-pyridinyl)methyl]-3-fluoro-2-iodoaniline (PubChem CID 114258358) has the molecular formula C12H9BrFIN2 and a molecular weight of 407.02 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)methyl]-3-fluoro-2-iodoaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)methyl]-3-fluoro-2-iodoaniline
PubChem CID114258358
Molecular FormulaC12H9BrFIN2
Molecular Weight407.02 g/mol
Exact Mass405.90
IUPAC NameN-[(5-bromo-2-pyridinyl)methyl]-3-fluoro-2-iodoaniline
SMILESFc1cccc(NCc2ccc(Br)cn2)c1I
InChIInChI=1S/C12H9BrFIN2/c13-8-4-5-9(16-6-8)7-17-11-3-1-2-10(14)12(11)15/h1-6,17H,7H2
InChIKeyWRAINBHELXNBGR-UHFFFAOYSA-N
XLogP4.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.02
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(3-fluoro-2-iodophenyl)pyridine-2-carboxamide
CID 113340903
N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline
CID 107632508
1-[2-[(5-bromo-2-pyridinyl)methylamino]phenyl]ethanone
CID 166438397
N-[(5-bromo-2-pyridinyl)methyl]-2,6-dichloroaniline
CID 65467806
N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-2-iodoaniline
CID 122156366
N-[(5-bromo-2-pyridinyl)methyl]-2-chloro-5-methylaniline
CID 113344581
1-[2-[(5-bromo-2-pyridinyl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 104796464
N-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline
CID 107572987
5-bromo-N-[(5-chloro-2-pyridinyl)methyl]pyrimidin-2-amine
CID 122156984
1-(5-bromo-2-pyridinyl)-2-(2-fluorophenyl)propan-2-ol
CID 113454857
2-[(3-fluoro-2-iodoanilino)methyl]pyridine-3-carboxylic acid
CID 114260572
1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)-2-methylpropan-2-ol
CID 114832657

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-3-fluoro-2-iodoaniline?
The IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-3-fluoro-2-iodoaniline (CID 114258358) is N-[(5-bromo-2-pyridinyl)methyl]-3-fluoro-2-iodoaniline.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)methyl]-3-fluoro-2-iodoaniline?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)methyl]-3-fluoro-2-iodoaniline is Fc1cccc(NCc2ccc(Br)cn2)c1I.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)methyl]-3-fluoro-2-iodoaniline?
The InChIKey is WRAINBHELXNBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFIN2/c13-8-4-5-9(16-6-8)7-17-11-3-1-2-10(14)12(11)15/h1-6,17H,7H2.
What are the key properties of N-[(5-bromo-2-pyridinyl)methyl]-3-fluoro-2-iodoaniline?
N-[(5-bromo-2-pyridinyl)methyl]-3-fluoro-2-iodoaniline has a molecular weight of 407.02 g/mol, XLogP of 4.20, 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-fluoro-2-iodoaniline is sourced from PubChem (CID 114258358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).