3,3,3-trifluoro-2-(2-methylpropylsulfanylmethyl)propanimidamide

C8H15F3N2S — CID 103371411

IUPAC3,3,3-trifluoro-2-(2-methylpropylsulfanylmethyl)propanimidamide
SMILES[H]/N=C(\N)C(CSCC(C)C)C(F)(F)F
InChIInChI=1S/C8H15F3N2S/c1-5(2)3-14-4-6(7(12)13)8(9,10)11/h5-6H,3-4H2,1-2H3,(H3,12,13)
InChIKeyQFRBFBLNRGKBOD-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.49
Rot. Bonds5

About 3,3,3-trifluoro-2-(2-methylpropylsulfanylmethyl)propanimidamide

3,3,3-trifluoro-2-(2-methylpropylsulfanylmethyl)propanimidamide (PubChem CID 103371411) has the molecular formula C8H15F3N2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(2-methylpropylsulfanylmethyl)propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(2-methylpropylsulfanylmethyl)propanimidamide
PubChem CID103371411
Molecular FormulaC8H15F3N2S
Molecular Weight228.28 g/mol
Exact Mass228.09
IUPAC Name3,3,3-trifluoro-2-(2-methylpropylsulfanylmethyl)propanimidamide
SMILES[H]/N=C(\N)C(CSCC(C)C)C(F)(F)F
InChIInChI=1S/C8H15F3N2S/c1-5(2)3-14-4-6(7(12)13)8(9,10)11/h5-6H,3-4H2,1-2H3,(H3,12,13)
InChIKeyQFRBFBLNRGKBOD-UHFFFAOYSA-N
XLogP2.49
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-2-(2-hydroxyethylsulfanylmethyl)propanimidamide
CID 103371422
2-(cyclopentylsulfanylmethyl)-3,3,3-trifluoropropanimidamide
CID 103371449
2-(cyclohexylsulfanylmethyl)-3,3,3-trifluoropropanimidamide
CID 103371425
3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide
CID 103371378
3,3,3-trifluoro-2-(1-methoxypropan-2-yloxymethyl)propanimidamide
CID 103371059
3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide
CID 103371379
2-[[cyclopentyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanimidamide
CID 103370793
2-[(3,4-dimethylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide
CID 103370781
3,3,3-trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanimidamide
CID 106836177
2-[(3,5-dimethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide
CID 103370996
3,3,3-trifluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]propanimidamide
CID 103370836
2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanimidamide
CID 103370926

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(2-methylpropylsulfanylmethyl)propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-(2-methylpropylsulfanylmethyl)propanimidamide (CID 103371411) is 3,3,3-trifluoro-2-(2-methylpropylsulfanylmethyl)propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-(2-methylpropylsulfanylmethyl)propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-(2-methylpropylsulfanylmethyl)propanimidamide is [H]/N=C(\N)C(CSCC(C)C)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(2-methylpropylsulfanylmethyl)propanimidamide?
The InChIKey is QFRBFBLNRGKBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2S/c1-5(2)3-14-4-6(7(12)13)8(9,10)11/h5-6H,3-4H2,1-2H3,(H3,12,13).
What are the key properties of 3,3,3-trifluoro-2-(2-methylpropylsulfanylmethyl)propanimidamide?
3,3,3-trifluoro-2-(2-methylpropylsulfanylmethyl)propanimidamide has a molecular weight of 228.28 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(2-methylpropylsulfanylmethyl)propanimidamide is sourced from PubChem (CID 103371411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).