(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine

C12H9F4N3S — CID 168898703

IUPAC(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine
SMILESFc1ccc([C@@H](NSc2cncnc2)C(F)(F)F)cc1
InChIInChI=1S/C12H9F4N3S/c13-9-3-1-8(2-4-9)11(12(14,15)16)19-20-10-5-17-7-18-6-10/h1-7,11,19H/t11-/m1/s1
InChIKeySKRRLYIADFZPPS-LLVKDONJSA-N
MW303.28 g/mol
LogP3.52
Rot. Bonds4

About (1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine

(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine (PubChem CID 168898703) has the molecular formula C12H9F4N3S and a molecular weight of 303.28 g/mol. Its IUPAC name is (1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine.

Molecular Properties

Compound Name(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine
PubChem CID168898703
Molecular FormulaC12H9F4N3S
Molecular Weight303.28 g/mol
Exact Mass303.05
IUPAC Name(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine
SMILESFc1ccc([C@@H](NSc2cncnc2)C(F)(F)F)cc1
InChIInChI=1S/C12H9F4N3S/c13-9-3-1-8(2-4-9)11(12(14,15)16)19-20-10-5-17-7-18-6-10/h1-7,11,19H/t11-/m1/s1
InChIKeySKRRLYIADFZPPS-LLVKDONJSA-N
XLogP3.52
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine
CID 168899178
tert-butyl 6-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylimidazo[4,5-b]pyridine-3-carboxylate
CID 168898857
ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 168898169
5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one
CID 172614396
2-(4-fluorophenyl)sulfanyl-N-methyl-1-pyrimidin-5-ylethanamine
CID 66071816
[2-(4-fluorophenyl)sulfanyl-1-pyrimidin-5-ylethyl]hydrazine
CID 105236619
(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propane-2-sulfinamide
CID 156875474
5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 168899060
5-[[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 168899110
N-[(3-ethylimidazol-4-yl)methyl]-1-(4-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 66134625
4,5-dimethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidine-2-sulfonamide
CID 175581067
1-[(1R)-1-bromo-2,2,2-trifluoroethyl]-4-fluorobenzene
CID 94794891

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine?
The IUPAC name of (1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine (CID 168898703) is (1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine.
What is the SMILES notation for (1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine?
The canonical SMILES for (1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine is Fc1ccc([C@@H](NSc2cncnc2)C(F)(F)F)cc1.
What is the InChIKey of (1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine?
The InChIKey is SKRRLYIADFZPPS-LLVKDONJSA-N. The full InChI is InChI=1S/C12H9F4N3S/c13-9-3-1-8(2-4-9)11(12(14,15)16)19-20-10-5-17-7-18-6-10/h1-7,11,19H/t11-/m1/s1.
What are the key properties of (1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine?
(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine has a molecular weight of 303.28 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine is sourced from PubChem (CID 168898703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).