2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine

C9H10BrF3N2S — CID 103371691

IUPAC2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine
SMILESNCC(CSc1ccc(Br)cn1)C(F)(F)F
InChIInChI=1S/C9H10BrF3N2S/c10-7-1-2-8(15-4-7)16-5-6(3-14)9(11,12)13/h1-2,4,6H,3,5,14H2
InChIKeyXMIXTEOSTSRFBW-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.07
Rot. Bonds4

About 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine

2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 103371691) has the molecular formula C9H10BrF3N2S and a molecular weight of 315.16 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine
PubChem CID103371691
Molecular FormulaC9H10BrF3N2S
Molecular Weight315.16 g/mol
Exact Mass313.97
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine
SMILESNCC(CSc1ccc(Br)cn1)C(F)(F)F
InChIInChI=1S/C9H10BrF3N2S/c10-7-1-2-8(15-4-7)16-5-6(3-14)9(11,12)13/h1-2,4,6H,3,5,14H2
InChIKeyXMIXTEOSTSRFBW-UHFFFAOYSA-N
XLogP3.07
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103371357
2-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine
CID 80644250
3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide
CID 77037125
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2-methylphenyl)ethanamine
CID 64630643
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 64629426
2-[(5-bromo-2-pyridinyl)sulfanyl]ethanol
CID 43446269
5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine
CID 65255657
S-(5-bromo-2-pyridinyl)thiohydroxylamine
CID 177140372
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-(4-ethylphenyl)ethanamine
CID 64629635
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(4-ethoxyphenyl)-N-methylethanamine
CID 64629033
2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol
CID 64821543
methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate
CID 64566635

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine (CID 103371691) is 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine is NCC(CSc1ccc(Br)cn1)C(F)(F)F.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is XMIXTEOSTSRFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2S/c10-7-1-2-8(15-4-7)16-5-6(3-14)9(11,12)13/h1-2,4,6H,3,5,14H2.
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine?
2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 315.16 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 103371691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).