4-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2,4-diamine

C12H11BrFN3 — CID 113368317

IUPAC4-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2,4-diamine
SMILESNc1cc(NCc2cc(F)ccc2Br)ccn1
InChIInChI=1S/C12H11BrFN3/c13-11-2-1-9(14)5-8(11)7-17-10-3-4-16-12(15)6-10/h1-6H,7H2,(H3,15,16,17)
InChIKeyHOVKFEYRHYRHCS-UHFFFAOYSA-N
MW296.14 g/mol
LogP3.18
Rot. Bonds3

About 4-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2,4-diamine

4-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2,4-diamine (PubChem CID 113368317) has the molecular formula C12H11BrFN3 and a molecular weight of 296.14 g/mol. Its IUPAC name is 4-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2,4-diamine
PubChem CID113368317
Molecular FormulaC12H11BrFN3
Molecular Weight296.14 g/mol
Exact Mass295.01
IUPAC Name4-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2,4-diamine
SMILESNc1cc(NCc2cc(F)ccc2Br)ccn1
InChIInChI=1S/C12H11BrFN3/c13-11-2-1-9(14)5-8(11)7-17-10-3-4-16-12(15)6-10/h1-6H,7H2,(H3,15,16,17)
InChIKeyHOVKFEYRHYRHCS-UHFFFAOYSA-N
XLogP3.18
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-[(2,5-difluorophenyl)methyl]pyridine-2,4-diamine
CID 113367849
3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide
CID 103579679
5-N-[(2-bromo-5-fluorophenyl)methyl]-1,2,4-thiadiazole-3,5-diamine
CID 66281183
5-[(2-bromo-5-fluorophenyl)methylamino]pyridine-2-carbonitrile
CID 79839122
4-[(2-bromo-5-fluorophenyl)methylamino]-N-methylbenzenesulfonamide
CID 61016220
1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749067
N-[(2-bromo-5-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380826
2-[3-[(2-bromo-5-fluorophenyl)methylamino]phenoxy]acetamide
CID 103866111
3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]pyridin-4-amine
CID 113452010
N-[(2-bromo-5-fluorophenyl)methyl]-1-benzothiophen-5-amine
CID 65473524
4-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-3-fluoroaniline
CID 65437532
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-methylaniline
CID 28532250

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2,4-diamine?
The IUPAC name of 4-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2,4-diamine (CID 113368317) is 4-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2,4-diamine.
What is the SMILES notation for 4-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2,4-diamine?
The canonical SMILES for 4-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2,4-diamine is Nc1cc(NCc2cc(F)ccc2Br)ccn1.
What is the InChIKey of 4-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2,4-diamine?
The InChIKey is HOVKFEYRHYRHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3/c13-11-2-1-9(14)5-8(11)7-17-10-3-4-16-12(15)6-10/h1-6H,7H2,(H3,15,16,17).
What are the key properties of 4-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2,4-diamine?
4-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2,4-diamine has a molecular weight of 296.14 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2,4-diamine is sourced from PubChem (CID 113368317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).