(1S)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine

C8H9BrF2N2 — CID 171312989

IUPAC(1S)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine
SMILESN[C@@H](CC(F)F)c1cccnc1Br
InChIInChI=1S/C8H9BrF2N2/c9-8-5(2-1-3-13-8)6(12)4-7(10)11/h1-3,6-7H,4,12H2/t6-/m0/s1
InChIKeyHXCFCABBBLRWTA-LURJTMIESA-N
MW251.07 g/mol
LogP2.50
Rot. Bonds3

About (1S)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine

(1S)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine (PubChem CID 171312989) has the molecular formula C8H9BrF2N2 and a molecular weight of 251.07 g/mol. Its IUPAC name is (1S)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine
PubChem CID171312989
Molecular FormulaC8H9BrF2N2
Molecular Weight251.07 g/mol
Exact Mass249.99
IUPAC Name(1S)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine
SMILESN[C@@H](CC(F)F)c1cccnc1Br
InChIInChI=1S/C8H9BrF2N2/c9-8-5(2-1-3-13-8)6(12)4-7(10)11/h1-3,6-7H,4,12H2/t6-/m0/s1
InChIKeyHXCFCABBBLRWTA-LURJTMIESA-N
XLogP2.50
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.07
LogP ≤ 52.50
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

(1R)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine
CID 171313620
(1S)-1-(2-bromo-3-pyridinyl)-2-fluoroethanamine
CID 130642809
(1S)-3,3-difluoro-1-(2-fluoro-3-pyridinyl)propan-1-amine;hydrochloride
CID 171312984
(2S)-2-amino-2-(2-bromo-3-pyridinyl)ethanol
CID 130865139
(1R)-1-(2-bromo-3-pyridinyl)-2-cyclopropylethanamine
CID 130699495
(4R)-4-amino-4-(2-bromo-3-pyridinyl)butan-1-ol
CID 171203504
(1R)-1-(2-bromo-3-pyridinyl)-3-methylbut-3-en-1-amine
CID 130869347
(1S)-1-(2-bromo-3-pyridinyl)-2,2,2-trifluoroethanamine
CID 97290353
(R)-(2-bromo-3-pyridinyl)-cyclopropylmethanamine
CID 124518533
methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate
CID 165494272
2-[(1R)-1-amino-3,3-difluoropropyl]-6-bromophenol
CID 131326397
(1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311578

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine?
The IUPAC name of (1S)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine (CID 171312989) is (1S)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine.
What is the SMILES notation for (1S)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine?
The canonical SMILES for (1S)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine is N[C@@H](CC(F)F)c1cccnc1Br.
What is the InChIKey of (1S)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine?
The InChIKey is HXCFCABBBLRWTA-LURJTMIESA-N. The full InChI is InChI=1S/C8H9BrF2N2/c9-8-5(2-1-3-13-8)6(12)4-7(10)11/h1-3,6-7H,4,12H2/t6-/m0/s1.
What are the key properties of (1S)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine?
(1S)-1-(2-bromo-3-pyridinyl)-3,3-difluoropropan-1-amine has a molecular weight of 251.07 g/mol, XLogP of 2.50, 3 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)-3,3-difluoropropan-1-amine is sourced from PubChem (CID 171312989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).