N-[1-(3-aminophenyl)ethyl]-5-bromo-3-(trifluoromethyl)pyridin-2-amine

C14H13BrF3N3 — CID 106796671

IUPACN-[1-(3-aminophenyl)ethyl]-5-bromo-3-(trifluoromethyl)pyridin-2-amine
SMILESCC(Nc1ncc(Br)cc1C(F)(F)F)c1cccc(N)c1
InChIInChI=1S/C14H13BrF3N3/c1-8(9-3-2-4-11(19)5-9)21-13-12(14(16,17)18)6-10(15)7-20-13/h2-8H,19H2,1H3,(H,20,21)
InChIKeyNZGIVJNAULFFFI-UHFFFAOYSA-N
MW360.18 g/mol
LogP4.62
Rot. Bonds3

About N-[1-(3-aminophenyl)ethyl]-5-bromo-3-(trifluoromethyl)pyridin-2-amine

N-[1-(3-aminophenyl)ethyl]-5-bromo-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 106796671) has the molecular formula C14H13BrF3N3 and a molecular weight of 360.18 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)ethyl]-5-bromo-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)ethyl]-5-bromo-3-(trifluoromethyl)pyridin-2-amine
PubChem CID106796671
Molecular FormulaC14H13BrF3N3
Molecular Weight360.18 g/mol
Exact Mass359.02
IUPAC NameN-[1-(3-aminophenyl)ethyl]-5-bromo-3-(trifluoromethyl)pyridin-2-amine
SMILESCC(Nc1ncc(Br)cc1C(F)(F)F)c1cccc(N)c1
InChIInChI=1S/C14H13BrF3N3/c1-8(9-3-2-4-11(19)5-9)21-13-12(14(16,17)18)6-10(15)7-20-13/h2-8H,19H2,1H3,(H,20,21)
InChIKeyNZGIVJNAULFFFI-UHFFFAOYSA-N
XLogP4.62
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-aminophenyl)ethyl]-3,5-dichloropyridin-2-amine
CID 60870788
5-bromo-N-but-3-en-2-yl-3-(trifluoromethyl)pyridin-2-amine
CID 106796376
2-N-[1-(3-bromophenyl)ethyl]-3-methylpyridine-2,5-diamine
CID 62475884
5-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)pyridin-2-amine
CID 106796117
3-[1-[4-(trifluoromethyl)anilino]ethyl]aniline
CID 62649270
5-bromo-N-(4-chloro-3-methylbutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 106797124
5-bromo-N-hexan-2-yl-3-(trifluoromethyl)pyridin-2-amine
CID 106796138
5-bromo-N-(1-thiophen-2-ylpropan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796179
5-bromo-N-(1-cyclobutylethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796396
5-bromo-N-(4-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796371
N-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114450019
3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine
CID 79531608

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)ethyl]-5-bromo-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[1-(3-aminophenyl)ethyl]-5-bromo-3-(trifluoromethyl)pyridin-2-amine (CID 106796671) is N-[1-(3-aminophenyl)ethyl]-5-bromo-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[1-(3-aminophenyl)ethyl]-5-bromo-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[1-(3-aminophenyl)ethyl]-5-bromo-3-(trifluoromethyl)pyridin-2-amine is CC(Nc1ncc(Br)cc1C(F)(F)F)c1cccc(N)c1.
What is the InChIKey of N-[1-(3-aminophenyl)ethyl]-5-bromo-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is NZGIVJNAULFFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N3/c1-8(9-3-2-4-11(19)5-9)21-13-12(14(16,17)18)6-10(15)7-20-13/h2-8H,19H2,1H3,(H,20,21).
What are the key properties of N-[1-(3-aminophenyl)ethyl]-5-bromo-3-(trifluoromethyl)pyridin-2-amine?
N-[1-(3-aminophenyl)ethyl]-5-bromo-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 360.18 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)ethyl]-5-bromo-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 106796671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).