N-(3-methylsulfanylpropyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

C12H22F3NOS — CID 43435242

IUPACN-(3-methylsulfanylpropyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCSCCCNC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C12H22F3NOS/c1-18-7-3-6-16-10-4-2-5-11(8-10)17-9-12(13,14)15/h10-11,16H,2-9H2,1H3
InChIKeySZAJPOKEVMIFCJ-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.22
Rot. Bonds7

About N-(3-methylsulfanylpropyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

N-(3-methylsulfanylpropyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (PubChem CID 43435242) has the molecular formula C12H22F3NOS and a molecular weight of 285.38 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
PubChem CID43435242
Molecular FormulaC12H22F3NOS
Molecular Weight285.38 g/mol
Exact Mass285.14
IUPAC NameN-(3-methylsulfanylpropyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCSCCCNC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C12H22F3NOS/c1-18-7-3-6-16-10-4-2-5-11(8-10)17-9-12(13,14)15/h10-11,16H,2-9H2,1H3
InChIKeySZAJPOKEVMIFCJ-UHFFFAOYSA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The IUPAC name of N-(3-methylsulfanylpropyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (CID 43435242) is N-(3-methylsulfanylpropyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The canonical SMILES for N-(3-methylsulfanylpropyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is CSCCCNC1CCCC(OCC(F)(F)F)C1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The InChIKey is SZAJPOKEVMIFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NOS/c1-18-7-3-6-16-10-4-2-5-11(8-10)17-9-12(13,14)15/h10-11,16H,2-9H2,1H3.
What are the key properties of N-(3-methylsulfanylpropyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
N-(3-methylsulfanylpropyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine has a molecular weight of 285.38 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is sourced from PubChem (CID 43435242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).