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

C10H13BrF3N3 — CID 106796532

IUPAC1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine
SMILESCC(N)CCNc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H13BrF3N3/c1-6(15)2-3-16-9-8(10(12,13)14)4-7(11)5-17-9/h4-6H,2-3,15H2,1H3,(H,16,17)
InChIKeyOHYHBJBVCMWGSP-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.01
Rot. Bonds4

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

1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine (PubChem CID 106796532) has the molecular formula C10H13BrF3N3 and a molecular weight of 312.13 g/mol. Its IUPAC name is 1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine
PubChem CID106796532
Molecular FormulaC10H13BrF3N3
Molecular Weight312.13 g/mol
Exact Mass311.02
IUPAC Name1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine
SMILESCC(N)CCNc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H13BrF3N3/c1-6(15)2-3-16-9-8(10(12,13)14)4-7(11)5-17-9/h4-6H,2-3,15H2,1H3,(H,16,17)
InChIKeyOHYHBJBVCMWGSP-UHFFFAOYSA-N
XLogP3.01
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pentane-1,2-diamine
CID 106797276
5-bromo-N-octyl-3-(trifluoromethyl)pyridin-2-amine
CID 106796309
1-N-(5-bromo-3-methyl-2-pyridinyl)pentane-1,4-diamine
CID 106127370
5-bromo-N-(2-phenoxyethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796104
1-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentan-2-ol
CID 107153440
N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N',N'-diethylpropane-1,3-diamine
CID 106795932
5-bromo-N-(3-phenylpropyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106795999
5-bromo-N-(2-cyclopentylethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796000
5-bromo-N-hexan-2-yl-3-(trifluoromethyl)pyridin-2-amine
CID 106796138
5-bromo-N-(3-butoxypropyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796377
5-bromo-N-[2-(2-fluorophenyl)ethyl]-3-(trifluoromethyl)pyridin-2-amine
CID 106795925
2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]-N,N-dimethylethanesulfonamide
CID 106338653

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine?
The IUPAC name of 1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine (CID 106796532) is 1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine.
What is the SMILES notation for 1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine?
The canonical SMILES for 1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine is CC(N)CCNc1ncc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine?
The InChIKey is OHYHBJBVCMWGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3N3/c1-6(15)2-3-16-9-8(10(12,13)14)4-7(11)5-17-9/h4-6H,2-3,15H2,1H3,(H,16,17).
What are the key properties of 1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine?
1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine has a molecular weight of 312.13 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diamine is sourced from PubChem (CID 106796532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).