N-tert-butylsulfanyl-2,2,2-trifluoro-1-(2-methylpyrazol-3-yl)ethanamine

C10H16F3N3S — CID 146326506

IUPACN-tert-butylsulfanyl-2,2,2-trifluoro-1-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1C(NSC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H16F3N3S/c1-9(2,3)17-15-8(10(11,12)13)7-5-6-14-16(7)4/h5-6,8,15H,1-4H3
InChIKeyMPKCWHDCFQDVHS-UHFFFAOYSA-N
MW267.32 g/mol
LogP3.06
Rot. Bonds3

About N-tert-butylsulfanyl-2,2,2-trifluoro-1-(2-methylpyrazol-3-yl)ethanamine

N-tert-butylsulfanyl-2,2,2-trifluoro-1-(2-methylpyrazol-3-yl)ethanamine (PubChem CID 146326506) has the molecular formula C10H16F3N3S and a molecular weight of 267.32 g/mol. Its IUPAC name is N-tert-butylsulfanyl-2,2,2-trifluoro-1-(2-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-2,2,2-trifluoro-1-(2-methylpyrazol-3-yl)ethanamine
PubChem CID146326506
Molecular FormulaC10H16F3N3S
Molecular Weight267.32 g/mol
Exact Mass267.10
IUPAC NameN-tert-butylsulfanyl-2,2,2-trifluoro-1-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1C(NSC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H16F3N3S/c1-9(2,3)17-15-8(10(11,12)13)7-5-6-14-16(7)4/h5-6,8,15H,1-4H3
InChIKeyMPKCWHDCFQDVHS-UHFFFAOYSA-N
XLogP3.06
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-2,2,2-trifluoro-1-(2-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-tert-butylsulfanyl-2,2,2-trifluoro-1-(2-methylpyrazol-3-yl)ethanamine (CID 146326506) is N-tert-butylsulfanyl-2,2,2-trifluoro-1-(2-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-tert-butylsulfanyl-2,2,2-trifluoro-1-(2-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-tert-butylsulfanyl-2,2,2-trifluoro-1-(2-methylpyrazol-3-yl)ethanamine is Cn1nccc1C(NSC(C)(C)C)C(F)(F)F.
What is the InChIKey of N-tert-butylsulfanyl-2,2,2-trifluoro-1-(2-methylpyrazol-3-yl)ethanamine?
The InChIKey is MPKCWHDCFQDVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3S/c1-9(2,3)17-15-8(10(11,12)13)7-5-6-14-16(7)4/h5-6,8,15H,1-4H3.
What are the key properties of N-tert-butylsulfanyl-2,2,2-trifluoro-1-(2-methylpyrazol-3-yl)ethanamine?
N-tert-butylsulfanyl-2,2,2-trifluoro-1-(2-methylpyrazol-3-yl)ethanamine has a molecular weight of 267.32 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-2,2,2-trifluoro-1-(2-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 146326506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).