4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine

C13H11BrF3N3O — CID 106747494

IUPAC4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine
SMILESCOc1ccc(Br)cc1Nc1cc(C(F)(F)F)ncc1N
InChIInChI=1S/C13H11BrF3N3O/c1-21-11-3-2-7(14)4-10(11)20-9-5-12(13(15,16)17)19-6-8(9)18/h2-6H,18H2,1H3,(H,19,20)
InChIKeyIZSGWAFFMCJZEC-UHFFFAOYSA-N
MW362.15 g/mol
LogP4.20
Rot. Bonds3

About 4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine

4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine (PubChem CID 106747494) has the molecular formula C13H11BrF3N3O and a molecular weight of 362.15 g/mol. Its IUPAC name is 4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine.

Molecular Properties

Compound Name4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine
PubChem CID106747494
Molecular FormulaC13H11BrF3N3O
Molecular Weight362.15 g/mol
Exact Mass361.00
IUPAC Name4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine
SMILESCOc1ccc(Br)cc1Nc1cc(C(F)(F)F)ncc1N
InChIInChI=1S/C13H11BrF3N3O/c1-21-11-3-2-7(14)4-10(11)20-9-5-12(13(15,16)17)19-6-8(9)18/h2-6H,18H2,1H3,(H,19,20)
InChIKeyIZSGWAFFMCJZEC-UHFFFAOYSA-N
XLogP4.20
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine
CID 55068109
4-N-(2-bromo-4-chlorophenyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747938
6-N-(5-bromo-2-methoxyphenyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717970
6-(trifluoromethyl)-4-N-(2,3,4-trifluorophenyl)pyridine-3,4-diamine
CID 106747202
5-N-(5-bromo-2-methoxyphenyl)pyridine-3,5-diamine
CID 113423853
4-(2-bromo-4-methoxyphenoxy)-6-(trifluoromethyl)pyridin-3-amine
CID 106748562
1-N-(5-bromo-2-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 62912318
4-N-(3-chloro-2-fluorophenyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747254
5-bromo-2-(trifluoromethoxy)aniline
CID 2779367
2-N-(5-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2,5-diamine
CID 103436922
4-N-[(2-bromophenyl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747394
3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine
CID 54968360

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine?
The IUPAC name of 4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine (CID 106747494) is 4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine.
What is the SMILES notation for 4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine?
The canonical SMILES for 4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine is COc1ccc(Br)cc1Nc1cc(C(F)(F)F)ncc1N.
What is the InChIKey of 4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine?
The InChIKey is IZSGWAFFMCJZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O/c1-21-11-3-2-7(14)4-10(11)20-9-5-12(13(15,16)17)19-6-8(9)18/h2-6H,18H2,1H3,(H,19,20).
What are the key properties of 4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine?
4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine has a molecular weight of 362.15 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-bromo-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3,4-diamine is sourced from PubChem (CID 106747494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).