[[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium

C14H20BrF3NOS+ — CID 152885106

IUPAC[[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium
SMILESCC(C)(C)[SH+]N[C@](C)(c1cc(Br)ccc1F)C(F)(F)CO
InChIInChI=1S/C14H19BrF3NOS/c1-12(2,3)21-19-13(4,14(17,18)8-20)10-7-9(15)5-6-11(10)16/h5-7,19-20H,8H2,1-4H3/p+1/t13-/m1/s1
InChIKeyUCFZCQDRNUTAMU-CYBMUJFWSA-O
MW387.29 g/mol
LogP3.55
Rot. Bonds5

About [[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium

[[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium (PubChem CID 152885106) has the molecular formula C14H20BrF3NOS+ and a molecular weight of 387.29 g/mol. Its IUPAC name is [[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium.

Molecular Properties

Compound Name[[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium
PubChem CID152885106
Molecular FormulaC14H20BrF3NOS+
Molecular Weight387.29 g/mol
Exact Mass386.04
IUPAC Name[[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium
SMILESCC(C)(C)[SH+]N[C@](C)(c1cc(Br)ccc1F)C(F)(F)CO
InChIInChI=1S/C14H19BrF3NOS/c1-12(2,3)21-19-13(4,14(17,18)8-20)10-7-9(15)5-6-11(10)16/h5-7,19-20H,8H2,1-4H3/p+1/t13-/m1/s1
InChIKeyUCFZCQDRNUTAMU-CYBMUJFWSA-O
XLogP3.55
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium with MolForge

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Related Compounds

3-amino-3-(5-bromo-2-fluorophenyl)-2,2-difluorobutan-1-ol
CID 66666062
N-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide
CID 66665738
(3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol
CID 58563006
2-(5-bromo-2-fluorophenyl)-2,2-difluoroethanol
CID 116841188
4-amino-4-(5-bromo-2-fluorophenyl)-2,2-difluoropentan-1-ol
CID 71742847
1-(5-bromo-2-fluorophenyl)-1,1-difluoro-2-methylpropan-2-amine
CID 116839454
2-(5-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propan-1-ol
CID 82973754
(1R)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol
CID 172687592
3-(5-bromo-2-fluorophenyl)-3,3-difluoro-2,2-dimethylpropan-1-amine
CID 116839684
1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropan-2-ol
CID 115137230
(2S,4R)-4-amino-4-(5-bromo-2-fluorophenyl)pentan-2-ol
CID 126754947
2-(5-bromo-2-fluorophenyl)-2-(3-chloroanilino)propan-1-ol
CID 82972810

Frequently Asked Questions

What is the IUPAC name of [[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium?
The IUPAC name of [[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium (CID 152885106) is [[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium.
What is the SMILES notation for [[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium?
The canonical SMILES for [[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium is CC(C)(C)[SH+]N[C@](C)(c1cc(Br)ccc1F)C(F)(F)CO.
What is the InChIKey of [[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium?
The InChIKey is UCFZCQDRNUTAMU-CYBMUJFWSA-O. The full InChI is InChI=1S/C14H19BrF3NOS/c1-12(2,3)21-19-13(4,14(17,18)8-20)10-7-9(15)5-6-11(10)16/h5-7,19-20H,8H2,1-4H3/p+1/t13-/m1/s1.
What are the key properties of [[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium?
[[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium has a molecular weight of 387.29 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium is sourced from PubChem (CID 152885106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).