tert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium

C14H17F3N2OS — CID 175376180

IUPACtert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2OS/c1-9(19-21(20)13(2,3)4)11-5-10(8-18)6-12(7-11)14(15,16)17/h5-7,9,19H,1-4H3
InChIKeyDWPCWMBYPATXCV-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium

tert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium (PubChem CID 175376180) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is tert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium
PubChem CID175376180
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Nametert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2OS/c1-9(19-21(20)13(2,3)4)11-5-10(8-18)6-12(7-11)14(15,16)17/h5-7,9,19H,1-4H3
InChIKeyDWPCWMBYPATXCV-UHFFFAOYSA-N
XLogP3.69
TPSA58.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile
CID 130021981
3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile
CID 67391559
3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)benzonitrile
CID 131479174
[[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium
CID 175758699
3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
CID 177130256
methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171864961
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 82685028
tert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium
CID 175525891
(2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid
CID 66512781
3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 171901873
3,5-ditert-butylbenzonitrile
CID 3682565
tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170833023

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium (CID 175376180) is tert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium is CC(N[S+]([O-])C(C)(C)C)c1cc(C#N)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium?
The InChIKey is DWPCWMBYPATXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c1-9(19-21(20)13(2,3)4)11-5-10(8-18)6-12(7-11)14(15,16)17/h5-7,9,19H,1-4H3.
What are the key properties of tert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium?
tert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium has a molecular weight of 318.36 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3-cyano-5-(trifluoromethyl)phenyl]ethylamino]-oxidosulfanium is sourced from PubChem (CID 175376180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).