[[2-(4-bromophenyl)-3,3-difluoropropyl]amino]-tert-butyl-oxidosulfanium

C13H18BrF2NOS — CID 174194646

IUPAC[[2-(4-bromophenyl)-3,3-difluoropropyl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NCC(c1ccc(Br)cc1)C(F)F
InChIInChI=1S/C13H18BrF2NOS/c1-13(2,3)19(18)17-8-11(12(15)16)9-4-6-10(14)7-5-9/h4-7,11-12,17H,8H2,1-3H3
InChIKeySAQGQNXTVXQZNZ-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.85
Rot. Bonds5

About [[2-(4-bromophenyl)-3,3-difluoropropyl]amino]-tert-butyl-oxidosulfanium

[[2-(4-bromophenyl)-3,3-difluoropropyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 174194646) has the molecular formula C13H18BrF2NOS and a molecular weight of 354.26 g/mol. Its IUPAC name is [[2-(4-bromophenyl)-3,3-difluoropropyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[2-(4-bromophenyl)-3,3-difluoropropyl]amino]-tert-butyl-oxidosulfanium
PubChem CID174194646
Molecular FormulaC13H18BrF2NOS
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC Name[[2-(4-bromophenyl)-3,3-difluoropropyl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NCC(c1ccc(Br)cc1)C(F)F
InChIInChI=1S/C13H18BrF2NOS/c1-13(2,3)19(18)17-8-11(12(15)16)9-4-6-10(14)7-5-9/h4-7,11-12,17H,8H2,1-3H3
InChIKeySAQGQNXTVXQZNZ-UHFFFAOYSA-N
XLogP3.85
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(+,-) Cis-propane-2-sulfonic Acid (2-p-bromophenyl-cyclopentyl)-amide
CID 11121532
(+/-) Propane-2-sulfonic acid [2-(4-bromo-phenyl)-cyclopentyl]-amide
CID 11782933
N-(2-(4-Bromophenyl)propyl)propane-2-sulfonamide
CID 9927066
N-[(1R,2S)-2-(4-bromophenyl)cyclopentyl]propane-2-sulfonamide
CID 10882513
N-[(1S,2S)-2-(4-bromophenyl)cyclopentyl]propane-2-sulfonamide
CID 10991597
2-(4-Bromophenyl)propan-1-amine hydrochloride
CID 21893454
2-(4-Bromophenyl)-2,2-difluoroethan-1-amine
CID 72214386
N-[2-(4-bromophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide
CID 20434077
(R)-N-((S)-1-(4-Bromophenyl)-2,2,2-trifluoroethyl)-2-methylpropane-2-sulfinamide
CID 86691229
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 89713197
N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
CID 134965015
N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 122554825

Frequently Asked Questions

What is the IUPAC name of [[2-(4-bromophenyl)-3,3-difluoropropyl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[2-(4-bromophenyl)-3,3-difluoropropyl]amino]-tert-butyl-oxidosulfanium (CID 174194646) is [[2-(4-bromophenyl)-3,3-difluoropropyl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[2-(4-bromophenyl)-3,3-difluoropropyl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[2-(4-bromophenyl)-3,3-difluoropropyl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])NCC(c1ccc(Br)cc1)C(F)F.
What is the InChIKey of [[2-(4-bromophenyl)-3,3-difluoropropyl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is SAQGQNXTVXQZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NOS/c1-13(2,3)19(18)17-8-11(12(15)16)9-4-6-10(14)7-5-9/h4-7,11-12,17H,8H2,1-3H3.
What are the key properties of [[2-(4-bromophenyl)-3,3-difluoropropyl]amino]-tert-butyl-oxidosulfanium?
[[2-(4-bromophenyl)-3,3-difluoropropyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 354.26 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4-bromophenyl)-3,3-difluoropropyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174194646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).