3-(2-methylpropylamino)-1-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol

C12H16F3NS — CID 162561853

IUPAC3-(2-methylpropylamino)-1-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol
SMILESCC(C)CNC1=CC(S)(C(F)(F)F)C=CC=C1
InChIInChI=1S/C12H16F3NS/c1-9(2)8-16-10-5-3-4-6-11(17,7-10)12(13,14)15/h3-7,9,16-17H,8H2,1-2H3
InChIKeyIIDZEGBNMHSBSD-UHFFFAOYSA-N
MW263.33 g/mol
LogP3.47
Rot. Bonds3

About 3-(2-methylpropylamino)-1-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol

3-(2-methylpropylamino)-1-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol (PubChem CID 162561853) has the molecular formula C12H16F3NS and a molecular weight of 263.33 g/mol. Its IUPAC name is 3-(2-methylpropylamino)-1-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol.

Molecular Properties

Compound Name3-(2-methylpropylamino)-1-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol
PubChem CID162561853
Molecular FormulaC12H16F3NS
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC Name3-(2-methylpropylamino)-1-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol
SMILESCC(C)CNC1=CC(S)(C(F)(F)F)C=CC=C1
InChIInChI=1S/C12H16F3NS/c1-9(2)8-16-10-5-3-4-6-11(17,7-10)12(13,14)15/h3-7,9,16-17H,8H2,1-2H3
InChIKeyIIDZEGBNMHSBSD-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylamino)-1-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol?
The IUPAC name of 3-(2-methylpropylamino)-1-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol (CID 162561853) is 3-(2-methylpropylamino)-1-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol.
What is the SMILES notation for 3-(2-methylpropylamino)-1-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol?
The canonical SMILES for 3-(2-methylpropylamino)-1-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol is CC(C)CNC1=CC(S)(C(F)(F)F)C=CC=C1.
What is the InChIKey of 3-(2-methylpropylamino)-1-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol?
The InChIKey is IIDZEGBNMHSBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS/c1-9(2)8-16-10-5-3-4-6-11(17,7-10)12(13,14)15/h3-7,9,16-17H,8H2,1-2H3.
What are the key properties of 3-(2-methylpropylamino)-1-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol?
3-(2-methylpropylamino)-1-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol has a molecular weight of 263.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylamino)-1-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol is sourced from PubChem (CID 162561853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).