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

C14H21BrF3N3 — CID 143558642

IUPACN-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-butyl-N'-ethylethane-1,2-diamine
SMILESCCCCN(CC)CCNc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H21BrF3N3/c1-3-5-7-21(4-2)8-6-19-13-12(14(16,17)18)9-11(15)10-20-13/h9-10H,3-8H2,1-2H3,(H,19,20)
InChIKeySOYCNQFWBFMLNJ-UHFFFAOYSA-N
MW368.24 g/mol
LogP4.40
Rot. Bonds8

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

N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-butyl-N'-ethylethane-1,2-diamine (PubChem CID 143558642) has the molecular formula C14H21BrF3N3 and a molecular weight of 368.24 g/mol. Its IUPAC name is N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-butyl-N'-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-butyl-N'-ethylethane-1,2-diamine
PubChem CID143558642
Molecular FormulaC14H21BrF3N3
Molecular Weight368.24 g/mol
Exact Mass367.09
IUPAC NameN-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-butyl-N'-ethylethane-1,2-diamine
SMILESCCCCN(CC)CCNc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H21BrF3N3/c1-3-5-7-21(4-2)8-6-19-13-12(14(16,17)18)9-11(15)10-20-13/h9-10H,3-8H2,1-2H3,(H,19,20)
InChIKeySOYCNQFWBFMLNJ-UHFFFAOYSA-N
XLogP4.40
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-butyl-N'-ethylethane-1,2-diamine?
The IUPAC name of N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-butyl-N'-ethylethane-1,2-diamine (CID 143558642) is N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-butyl-N'-ethylethane-1,2-diamine.
What is the SMILES notation for N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-butyl-N'-ethylethane-1,2-diamine?
The canonical SMILES for N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-butyl-N'-ethylethane-1,2-diamine is CCCCN(CC)CCNc1ncc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-butyl-N'-ethylethane-1,2-diamine?
The InChIKey is SOYCNQFWBFMLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrF3N3/c1-3-5-7-21(4-2)8-6-19-13-12(14(16,17)18)9-11(15)10-20-13/h9-10H,3-8H2,1-2H3,(H,19,20).
What are the key properties of N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-butyl-N'-ethylethane-1,2-diamine?
N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-butyl-N'-ethylethane-1,2-diamine has a molecular weight of 368.24 g/mol, XLogP of 4.40, 8 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'-butyl-N'-ethylethane-1,2-diamine is sourced from PubChem (CID 143558642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).