N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine

C13H19BrF3N3 — CID 106795932

IUPACN-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H19BrF3N3/c1-3-20(4-2)7-5-6-18-12-11(13(15,16)17)8-10(14)9-19-12/h8-9H,3-7H2,1-2H3,(H,18,19)
InChIKeyYRSCBMZJCYKDIC-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.01
Rot. Bonds7

About N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine

N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 106795932) has the molecular formula C13H19BrF3N3 and a molecular weight of 354.21 g/mol. Its IUPAC name is N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID106795932
Molecular FormulaC13H19BrF3N3
Molecular Weight354.21 g/mol
Exact Mass353.07
IUPAC NameN-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H19BrF3N3/c1-3-20(4-2)7-5-6-18-12-11(13(15,16)17)8-10(14)9-19-12/h8-9H,3-7H2,1-2H3,(H,18,19)
InChIKeyYRSCBMZJCYKDIC-UHFFFAOYSA-N
XLogP4.01
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.01
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
5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796377
5-bromo-N-(3-phenylpropyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106795999
1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine
CID 106796532
2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-N,N-dimethylethanesulfonamide
CID 106338653
5-bromo-N-(2,2-dimethylheptyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796286
5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine
CID 106796222
5-bromo-N-(2-cyclopentylethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796000
5-bromo-N-(2-cyclohexylethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796001
1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pentane-1,2-diamine
CID 106797276
5-bromo-N-(2-phenoxyethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796104
5-bromo-N-[(4-ethylcyclohexyl)methyl]-3-(trifluoromethyl)pyridin-2-amine
CID 106796009

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine (CID 106795932) is N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1ncc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is YRSCBMZJCYKDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrF3N3/c1-3-20(4-2)7-5-6-18-12-11(13(15,16)17)8-10(14)9-19-12/h8-9H,3-7H2,1-2H3,(H,18,19).
What are the key properties of N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine?
N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 354.21 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 106795932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).