N-ethylsulfanyl-4-methylcyclohexan-1-amine;N-methyl-3-morpholin-4-yl-4-(trifluoromethyl)aniline

C21H34F3N3OS — CID 143796796

IUPACN-ethylsulfanyl-4-methylcyclohexan-1-amine;N-methyl-3-morpholin-4-yl-4-(trifluoromethyl)aniline
SMILESCCSNC1CCC(C)CC1.CNc1ccc(C(F)(F)F)c(N2CCOCC2)c1
InChIInChI=1S/C12H15F3N2O.C9H19NS/c1-16-9-2-3-10(12(13,14)15)11(8-9)17-4-6-18-7-5-17;1-3-11-10-9-6-4-8(2)5-7-9/h2-3,8,16H,4-7H2,1H3;8-10H,3-7H2,1-2H3
InChIKeyZZIQQCXOWDQUQC-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.41
Rot. Bonds5

About N-ethylsulfanyl-4-methylcyclohexan-1-amine;N-methyl-3-morpholin-4-yl-4-(trifluoromethyl)aniline

N-ethylsulfanyl-4-methylcyclohexan-1-amine;N-methyl-3-morpholin-4-yl-4-(trifluoromethyl)aniline (PubChem CID 143796796) has the molecular formula C21H34F3N3OS and a molecular weight of 433.58 g/mol. Its IUPAC name is N-ethylsulfanyl-4-methylcyclohexan-1-amine;N-methyl-3-morpholin-4-yl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-ethylsulfanyl-4-methylcyclohexan-1-amine;N-methyl-3-morpholin-4-yl-4-(trifluoromethyl)aniline
PubChem CID143796796
Molecular FormulaC21H34F3N3OS
Molecular Weight433.58 g/mol
Exact Mass433.24
IUPAC NameN-ethylsulfanyl-4-methylcyclohexan-1-amine;N-methyl-3-morpholin-4-yl-4-(trifluoromethyl)aniline
SMILESCCSNC1CCC(C)CC1.CNc1ccc(C(F)(F)F)c(N2CCOCC2)c1
InChIInChI=1S/C12H15F3N2O.C9H19NS/c1-16-9-2-3-10(12(13,14)15)11(8-9)17-4-6-18-7-5-17;1-3-11-10-9-6-4-8(2)5-7-9/h2-3,8,16H,4-7H2,1H3;8-10H,3-7H2,1-2H3
InChIKeyZZIQQCXOWDQUQC-UHFFFAOYSA-N
XLogP5.41
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethylsulfanyl-4-methylcyclohexan-1-amine;N-methyl-3-morpholin-4-yl-4-(trifluoromethyl)aniline?
The IUPAC name of N-ethylsulfanyl-4-methylcyclohexan-1-amine;N-methyl-3-morpholin-4-yl-4-(trifluoromethyl)aniline (CID 143796796) is N-ethylsulfanyl-4-methylcyclohexan-1-amine;N-methyl-3-morpholin-4-yl-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-ethylsulfanyl-4-methylcyclohexan-1-amine;N-methyl-3-morpholin-4-yl-4-(trifluoromethyl)aniline?
The canonical SMILES for N-ethylsulfanyl-4-methylcyclohexan-1-amine;N-methyl-3-morpholin-4-yl-4-(trifluoromethyl)aniline is CCSNC1CCC(C)CC1.CNc1ccc(C(F)(F)F)c(N2CCOCC2)c1.
What is the InChIKey of N-ethylsulfanyl-4-methylcyclohexan-1-amine;N-methyl-3-morpholin-4-yl-4-(trifluoromethyl)aniline?
The InChIKey is ZZIQQCXOWDQUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O.C9H19NS/c1-16-9-2-3-10(12(13,14)15)11(8-9)17-4-6-18-7-5-17;1-3-11-10-9-6-4-8(2)5-7-9/h2-3,8,16H,4-7H2,1H3;8-10H,3-7H2,1-2H3.
What are the key properties of N-ethylsulfanyl-4-methylcyclohexan-1-amine;N-methyl-3-morpholin-4-yl-4-(trifluoromethyl)aniline?
N-ethylsulfanyl-4-methylcyclohexan-1-amine;N-methyl-3-morpholin-4-yl-4-(trifluoromethyl)aniline has a molecular weight of 433.58 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylsulfanyl-4-methylcyclohexan-1-amine;N-methyl-3-morpholin-4-yl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 143796796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).