(1S)-1-(2,3-dibromo-4-pyridinyl)-2,2,2-trifluoroethanamine

C7H5Br2F3N2 — CID 130618199

IUPAC(1S)-1-(2,3-dibromo-4-pyridinyl)-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1ccnc(Br)c1Br)C(F)(F)F
InChIInChI=1S/C7H5Br2F3N2/c8-4-3(1-2-14-6(4)9)5(13)7(10,11)12/h1-2,5H,13H2/t5-/m0/s1
InChIKeySNKGPCITFQETDO-YFKPBYRVSA-N
MW333.93 g/mol
LogP3.17
Rot. Bonds1

About (1S)-1-(2,3-dibromo-4-pyridinyl)-2,2,2-trifluoroethanamine

(1S)-1-(2,3-dibromo-4-pyridinyl)-2,2,2-trifluoroethanamine (PubChem CID 130618199) has the molecular formula C7H5Br2F3N2 and a molecular weight of 333.93 g/mol. Its IUPAC name is (1S)-1-(2,3-dibromo-4-pyridinyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(2,3-dibromo-4-pyridinyl)-2,2,2-trifluoroethanamine
PubChem CID130618199
Molecular FormulaC7H5Br2F3N2
Molecular Weight333.93 g/mol
Exact Mass331.88
IUPAC Name(1S)-1-(2,3-dibromo-4-pyridinyl)-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1ccnc(Br)c1Br)C(F)(F)F
InChIInChI=1S/C7H5Br2F3N2/c8-4-3(1-2-14-6(4)9)5(13)7(10,11)12/h1-2,5H,13H2/t5-/m0/s1
InChIKeySNKGPCITFQETDO-YFKPBYRVSA-N
XLogP3.17
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.93
LogP ≤ 53.17
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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Related Compounds

(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine
CID 97290353
(1S)-1-(2-bromo-3-chlorophenyl)-2,2,2-trifluoroethanamine
CID 130667190
(1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311578
2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol
CID 77127813
(1S)-1-(2-bromothiophen-3-yl)-2,2,2-trifluoroethanamine
CID 130648455
(1S)-2,2,2-trifluoro-1-quinoxalin-5-ylethanamine
CID 66510215
1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethanamine
CID 51358639
(1R)-1-(5-bromo-2-iodophenyl)-2,2,2-trifluoroethanamine
CID 131123838
(1R)-1-(4-chloro-3-pyridinyl)-2,2,2-trifluoroethanamine
CID 97296506
(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 28501880
3-bromo-4-(difluoromethyl)pyridin-2-amine
CID 119020866
(1R)-1-(4-bromofuran-3-yl)-2,2,2-trifluoroethanamine
CID 130655112

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dibromo-4-pyridinyl)-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-(2,3-dibromo-4-pyridinyl)-2,2,2-trifluoroethanamine (CID 130618199) is (1S)-1-(2,3-dibromo-4-pyridinyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-(2,3-dibromo-4-pyridinyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-(2,3-dibromo-4-pyridinyl)-2,2,2-trifluoroethanamine is N[C@@H](c1ccnc(Br)c1Br)C(F)(F)F.
What is the InChIKey of (1S)-1-(2,3-dibromo-4-pyridinyl)-2,2,2-trifluoroethanamine?
The InChIKey is SNKGPCITFQETDO-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H5Br2F3N2/c8-4-3(1-2-14-6(4)9)5(13)7(10,11)12/h1-2,5H,13H2/t5-/m0/s1.
What are the key properties of (1S)-1-(2,3-dibromo-4-pyridinyl)-2,2,2-trifluoroethanamine?
(1S)-1-(2,3-dibromo-4-pyridinyl)-2,2,2-trifluoroethanamine has a molecular weight of 333.93 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dibromo-4-pyridinyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 130618199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).