N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)cyclohexan-1-amine

C18H19F3N2O2S — CID 119114194

IUPACN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESFC(F)(F)C1CCCC(NCc2csc(-c3ccc4c(c3)OCO4)n2)C1
InChIInChI=1S/C18H19F3N2O2S/c19-18(20,21)12-2-1-3-13(7-12)22-8-14-9-26-17(23-14)11-4-5-15-16(6-11)25-10-24-15/h4-6,9,12-13,22H,1-3,7-8,10H2
InChIKeyQUVDWQGMUOKPKE-UHFFFAOYSA-N
MW384.42 g/mol
LogP4.75
Rot. Bonds4

About N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)cyclohexan-1-amine

N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 119114194) has the molecular formula C18H19F3N2O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)cyclohexan-1-amine
PubChem CID119114194
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC NameN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESFC(F)(F)C1CCCC(NCc2csc(-c3ccc4c(c3)OCO4)n2)C1
InChIInChI=1S/C18H19F3N2O2S/c19-18(20,21)12-2-1-3-13(7-12)22-8-14-9-26-17(23-14)11-4-5-15-16(6-11)25-10-24-15/h4-6,9,12-13,22H,1-3,7-8,10H2
InChIKeyQUVDWQGMUOKPKE-UHFFFAOYSA-N
XLogP4.75
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)cyclohexan-1-amine (CID 119114194) is N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)cyclohexan-1-amine is FC(F)(F)C1CCCC(NCc2csc(-c3ccc4c(c3)OCO4)n2)C1.
What is the InChIKey of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is QUVDWQGMUOKPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c19-18(20,21)12-2-1-3-13(7-12)22-8-14-9-26-17(23-14)11-4-5-15-16(6-11)25-10-24-15/h4-6,9,12-13,22H,1-3,7-8,10H2.
What are the key properties of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 384.42 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 119114194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).