(1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride

C8H7BrClF5N2 — CID 171311578

IUPAC(1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](c1cccnc1Br)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6BrF5N2.ClH/c9-6-4(2-1-3-16-6)5(15)7(10,11)8(12,13)14;/h1-3,5H,15H2;1H/t5-;/m0./s1
InChIKeyYINHRHMRRLKPSF-JEDNCBNOSA-N
MW341.51 g/mol
LogP3.46
Rot. Bonds2

About (1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride

(1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (PubChem CID 171311578) has the molecular formula C8H7BrClF5N2 and a molecular weight of 341.51 g/mol. Its IUPAC name is (1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
PubChem CID171311578
Molecular FormulaC8H7BrClF5N2
Molecular Weight341.51 g/mol
Exact Mass339.94
IUPAC Name(1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](c1cccnc1Br)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6BrF5N2.ClH/c9-6-4(2-1-3-16-6)5(15)7(10,11)8(12,13)14;/h1-3,5H,15H2;1H/t5-;/m0./s1
InChIKeyYINHRHMRRLKPSF-JEDNCBNOSA-N
XLogP3.46
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine
CID 97290353
3-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]pyridin-2-amine
CID 171312582
(1S)-1-(2-bromo-3-pyridinyl)-2-fluoroethanamine
CID 130642809
(1R)-1-(2-bromo-3-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312338
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol;hydrochloride
CID 171311559
(1R)-2,2,3,3,3-pentafluoro-1-(2-methylphenyl)propan-1-amine;hydrochloride
CID 171312531
(1S)-2,2,3,3,3-pentafluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171311703
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol
CID 171311558
(1R)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine
CID 171313620
(1S)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine
CID 171312989
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol
CID 131473410
(2S)-2-amino-2-(2-bromo-3-pyridinyl)ethanol
CID 130865139

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (CID 171311578) is (1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is Cl.N[C@@H](c1cccnc1Br)C(F)(F)C(F)(F)F.
What is the InChIKey of (1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The InChIKey is YINHRHMRRLKPSF-JEDNCBNOSA-N. The full InChI is InChI=1S/C8H6BrF5N2.ClH/c9-6-4(2-1-3-16-6)5(15)7(10,11)8(12,13)14;/h1-3,5H,15H2;1H/t5-;/m0./s1.
What are the key properties of (1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
(1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride has a molecular weight of 341.51 g/mol, XLogP of 3.46, 2 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)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171311578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).