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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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).