5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine

C12H10BrClFN3 — CID 103518057

IUPAC5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine
SMILESNc1cncc(Br)c1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H10BrClFN3/c13-8-5-17-6-11(16)12(8)18-4-7-1-2-10(15)9(14)3-7/h1-3,5-6H,4,16H2,(H,17,18)
InChIKeyDJZBFWCBNLHOPM-UHFFFAOYSA-N
MW330.59 g/mol
LogP3.83
Rot. Bonds3

About 5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine

5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine (PubChem CID 103518057) has the molecular formula C12H10BrClFN3 and a molecular weight of 330.59 g/mol. Its IUPAC name is 5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine
PubChem CID103518057
Molecular FormulaC12H10BrClFN3
Molecular Weight330.59 g/mol
Exact Mass328.97
IUPAC Name5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine
SMILESNc1cncc(Br)c1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H10BrClFN3/c13-8-5-17-6-11(16)12(8)18-4-7-1-2-10(15)9(14)3-7/h1-3,5-6H,4,16H2,(H,17,18)
InChIKeyDJZBFWCBNLHOPM-UHFFFAOYSA-N
XLogP3.83
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.59
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
CID 62533702
2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 81145127
N-[(5-bromo-3-pyridinyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 113454158
2-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,5-diamine
CID 62539567
3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridin-4-amine
CID 79839987
5-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-propylpyridine-3,5-diamine
CID 104534286
5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 80832311
5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64623499
6-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,6-diamine
CID 80647965
3-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzene-1,3-diamine
CID 112647695
2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine
CID 173130432
5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]pyridine-3,4-diamine
CID 103518189

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine?
The IUPAC name of 5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine (CID 103518057) is 5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine?
The canonical SMILES for 5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine is Nc1cncc(Br)c1NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine?
The InChIKey is DJZBFWCBNLHOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFN3/c13-8-5-17-6-11(16)12(8)18-4-7-1-2-10(15)9(14)3-7/h1-3,5-6H,4,16H2,(H,17,18).
What are the key properties of 5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine?
5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine has a molecular weight of 330.59 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine is sourced from PubChem (CID 103518057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).