(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine

C7H6BrF3N2 — CID 97290353

IUPAC(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1cccnc1Br)C(F)(F)F
InChIInChI=1S/C7H6BrF3N2/c8-6-4(2-1-3-13-6)5(12)7(9,10)11/h1-3,5H,12H2/t5-/m0/s1
InChIKeyGMMQHKBDGCGMCM-YFKPBYRVSA-N
MW255.04 g/mol
LogP2.41
Rot. Bonds1

About (1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine

(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine (PubChem CID 97290353) has the molecular formula C7H6BrF3N2 and a molecular weight of 255.04 g/mol. Its IUPAC name is (1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine
PubChem CID97290353
Molecular FormulaC7H6BrF3N2
Molecular Weight255.04 g/mol
Exact Mass253.97
IUPAC Name(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1cccnc1Br)C(F)(F)F
InChIInChI=1S/C7H6BrF3N2/c8-6-4(2-1-3-13-6)5(12)7(9,10)11/h1-3,5H,12H2/t5-/m0/s1
InChIKeyGMMQHKBDGCGMCM-YFKPBYRVSA-N
XLogP2.41
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.04
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine (CID 97290353) is (1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine is N[C@@H](c1cccnc1Br)C(F)(F)F.
What is the InChIKey of (1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine?
The InChIKey is GMMQHKBDGCGMCM-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H6BrF3N2/c8-6-4(2-1-3-13-6)5(12)7(9,10)11/h1-3,5H,12H2/t5-/m0/s1.
What are the key properties of (1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine?
(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine has a molecular weight of 255.04 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 97290353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).