5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine

C13H18BrF3N2O — CID 106796377

IUPAC5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine
SMILESCCCCOCCCNc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H18BrF3N2O/c1-2-3-6-20-7-4-5-18-12-11(13(15,16)17)8-10(14)9-19-12/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyRRCQIVSHZOIUNN-UHFFFAOYSA-N
MW355.20 g/mol
LogP4.48
Rot. Bonds8

About 5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine

5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 106796377) has the molecular formula C13H18BrF3N2O and a molecular weight of 355.20 g/mol. Its IUPAC name is 5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine
PubChem CID106796377
Molecular FormulaC13H18BrF3N2O
Molecular Weight355.20 g/mol
Exact Mass354.06
IUPAC Name5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine
SMILESCCCCOCCCNc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H18BrF3N2O/c1-2-3-6-20-7-4-5-18-12-11(13(15,16)17)8-10(14)9-19-12/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyRRCQIVSHZOIUNN-UHFFFAOYSA-N
XLogP4.48
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-octyl-3-(trifluoromethyl)pyridin-2-amine
CID 106796309
N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine
CID 106795932
5-bromo-N-(2,2-dimethylheptyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796286
5-bromo-N-(2-phenoxyethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796104
N-(3-butoxypropyl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine
CID 115569610
5-bromo-N-(3-ethoxypropyl)-3-fluoropyridin-2-amine
CID 104923688
5-bromo-N-(3-phenylpropyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106795999
5-bromo-N-[(4-ethylcyclohexyl)methyl]-3-(trifluoromethyl)pyridin-2-amine
CID 106796009
5-bromo-N-hexan-2-yl-3-(trifluoromethyl)pyridin-2-amine
CID 106796138
5-bromo-N-(2-cyclopentylethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796000
1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine
CID 106796532
5-bromo-N-(2-cyclohexylethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796001

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine (CID 106796377) is 5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine is CCCCOCCCNc1ncc(Br)cc1C(F)(F)F.
What is the InChIKey of 5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is RRCQIVSHZOIUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF3N2O/c1-2-3-6-20-7-4-5-18-12-11(13(15,16)17)8-10(14)9-19-12/h8-9H,2-7H2,1H3,(H,18,19).
What are the key properties of 5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine?
5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 355.20 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 106796377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).