(1S)-1-(3,6-dichloro-2-pyridinyl)-2,2,2-trifluoroethanamine

C7H5Cl2F3N2 — CID 131122521

IUPAC(1S)-1-(3,6-dichloro-2-pyridinyl)-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1nc(Cl)ccc1Cl)C(F)(F)F
InChIInChI=1S/C7H5Cl2F3N2/c8-3-1-2-4(9)14-5(3)6(13)7(10,11)12/h1-2,6H,13H2/t6-/m0/s1
InChIKeyDRUXIVFJPUYBQE-LURJTMIESA-N
MW245.03 g/mol
LogP2.95
Rot. Bonds1

About (1S)-1-(3,6-dichloro-2-pyridinyl)-2,2,2-trifluoroethanamine

(1S)-1-(3,6-dichloro-2-pyridinyl)-2,2,2-trifluoroethanamine (PubChem CID 131122521) has the molecular formula C7H5Cl2F3N2 and a molecular weight of 245.03 g/mol. Its IUPAC name is (1S)-1-(3,6-dichloro-2-pyridinyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(3,6-dichloro-2-pyridinyl)-2,2,2-trifluoroethanamine
PubChem CID131122521
Molecular FormulaC7H5Cl2F3N2
Molecular Weight245.03 g/mol
Exact Mass243.98
IUPAC Name(1S)-1-(3,6-dichloro-2-pyridinyl)-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1nc(Cl)ccc1Cl)C(F)(F)F
InChIInChI=1S/C7H5Cl2F3N2/c8-3-1-2-4(9)14-5(3)6(13)7(10,11)12/h1-2,6H,13H2/t6-/m0/s1
InChIKeyDRUXIVFJPUYBQE-LURJTMIESA-N
XLogP2.95
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.03
LogP ≤ 52.95
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-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethanamine
CID 97290350
6-chloro-2-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-3-ol
CID 23245144
(1R)-2,2,2-trifluoro-1-(2,3,4-trichlorophenyl)ethanamine
CID 66512062
(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethanamine;hydrochloride
CID 171243893
(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171249436
[6-chloro-2-(difluoromethyl)-3-pyridinyl]methanamine
CID 130095492
(1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine
CID 56971915
(1S)-1-(2-chloro-5-fluorophenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171247942
3-(3,4-dichlorophenyl)-3-fluorobutan-2-amine
CID 130574670
(1R)-1-(4-chloro-3-pyridinyl)-2,2,2-trifluoroethanamine
CID 97296506
3-(3,4-dichlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine
CID 132588737
diethyl 2-(3,6-dichloro-2-pyridinyl)propanedioate
CID 163388878

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,6-dichloro-2-pyridinyl)-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-(3,6-dichloro-2-pyridinyl)-2,2,2-trifluoroethanamine (CID 131122521) is (1S)-1-(3,6-dichloro-2-pyridinyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-(3,6-dichloro-2-pyridinyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-(3,6-dichloro-2-pyridinyl)-2,2,2-trifluoroethanamine is N[C@@H](c1nc(Cl)ccc1Cl)C(F)(F)F.
What is the InChIKey of (1S)-1-(3,6-dichloro-2-pyridinyl)-2,2,2-trifluoroethanamine?
The InChIKey is DRUXIVFJPUYBQE-LURJTMIESA-N. The full InChI is InChI=1S/C7H5Cl2F3N2/c8-3-1-2-4(9)14-5(3)6(13)7(10,11)12/h1-2,6H,13H2/t6-/m0/s1.
What are the key properties of (1S)-1-(3,6-dichloro-2-pyridinyl)-2,2,2-trifluoroethanamine?
(1S)-1-(3,6-dichloro-2-pyridinyl)-2,2,2-trifluoroethanamine has a molecular weight of 245.03 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,6-dichloro-2-pyridinyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 131122521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).