5-bromo-N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)pyridin-2-amine

C11H10BrF3N2S — CID 114187889

IUPAC5-bromo-N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)pyridin-2-amine
SMILESC#CCSCCNc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H10BrF3N2S/c1-2-4-18-5-3-16-10-9(11(13,14)15)6-8(12)7-17-10/h1,6-7H,3-5H2,(H,16,17)
InChIKeyVHQBKYUMMJOBPL-UHFFFAOYSA-N
MW339.18 g/mol
LogP3.64
Rot. Bonds5

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

5-bromo-N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 114187889) has the molecular formula C11H10BrF3N2S and a molecular weight of 339.18 g/mol. Its IUPAC name is 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)pyridin-2-amine
PubChem CID114187889
Molecular FormulaC11H10BrF3N2S
Molecular Weight339.18 g/mol
Exact Mass337.97
IUPAC Name5-bromo-N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)pyridin-2-amine
SMILESC#CCSCCNc1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H10BrF3N2S/c1-2-4-18-5-3-16-10-9(11(13,14)15)6-8(12)7-17-10/h1,6-7H,3-5H2,(H,16,17)
InChIKeyVHQBKYUMMJOBPL-UHFFFAOYSA-N
XLogP3.64
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-5-(trifluoromethyl)pyridin-2-amine
CID 13064155
5-Bromo-3-(trifluoromethyl)pyridin-2-amine
CID 20525383
1-[3-Bromo-5-(trifluoromethyl)-2-pyridyl]piperazine hydrochloride
CID 166485525
5-Bromo-3-ethynylpyridin-2-ylamine
CID 45789786
5-Bromo-3-(difluoromethyl)pyridin-2-amine
CID 90285441
5-Bromo-2-(ethylamino)nicotinonitrile
CID 65816614
3-Bromo-5-(difluoromethyl)pyridin-2-amine
CID 100695991
5-Bromo-N,3-dimethylpyridin-2-amine
CID 18329367
N-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]ethyl]ethanesulfonamide
CID 71920341
3-bromo-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 22000225
3-bromo-N-ethyl-5-(trifluoromethyl)pyridin-2-amine
CID 57617596
5-bromo-3-fluoro-N-[(5-fluoro-3-pyridinyl)methyl]pyridin-2-amine
CID 58258975

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)pyridin-2-amine (CID 114187889) is 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)pyridin-2-amine is C#CCSCCNc1ncc(Br)cc1C(F)(F)F.
What is the InChIKey of 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is VHQBKYUMMJOBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2S/c1-2-4-18-5-3-16-10-9(11(13,14)15)6-8(12)7-17-10/h1,6-7H,3-5H2,(H,16,17).
What are the key properties of 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)pyridin-2-amine?
5-bromo-N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 339.18 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 114187889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).