N-tert-butylsulfanylcyclohexanamine;ethane;formaldehyde;N-methyl-5-(trifluoromethyl)pyridin-2-amine

C20H36F3N3OS — CID 143889889

IUPACN-tert-butylsulfanylcyclohexanamine;ethane;formaldehyde;N-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESC=O.CC.CC(C)(C)SNC1CCCCC1.CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C10H21NS.C7H7F3N2.C2H6.CH2O/c1-10(2,3)12-11-9-7-5-4-6-8-9;1-11-6-3-2-5(4-12-6)7(8,9)10;2*1-2/h9,11H,4-8H2,1-3H3;2-4H,1H3,(H,11,12);1-2H3;1H2
InChIKeyQYJYTZGBXQGSJG-UHFFFAOYSA-N
MW423.59 g/mol
LogP6.34
Rot. Bonds3

About N-tert-butylsulfanylcyclohexanamine;ethane;formaldehyde;N-methyl-5-(trifluoromethyl)pyridin-2-amine

N-tert-butylsulfanylcyclohexanamine;ethane;formaldehyde;N-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 143889889) has the molecular formula C20H36F3N3OS and a molecular weight of 423.59 g/mol. Its IUPAC name is N-tert-butylsulfanylcyclohexanamine;ethane;formaldehyde;N-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-tert-butylsulfanylcyclohexanamine;ethane;formaldehyde;N-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID143889889
Molecular FormulaC20H36F3N3OS
Molecular Weight423.59 g/mol
Exact Mass423.25
IUPAC NameN-tert-butylsulfanylcyclohexanamine;ethane;formaldehyde;N-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESC=O.CC.CC(C)(C)SNC1CCCCC1.CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C10H21NS.C7H7F3N2.C2H6.CH2O/c1-10(2,3)12-11-9-7-5-4-6-8-9;1-11-6-3-2-5(4-12-6)7(8,9)10;2*1-2/h9,11H,4-8H2,1-3H3;2-4H,1H3,(H,11,12);1-2H3;1H2
InChIKeyQYJYTZGBXQGSJG-UHFFFAOYSA-N
XLogP6.34
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.59
LogP ≤ 56.34
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-tert-butylsulfanylcyclohexanamine;ethane;formaldehyde;N-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-tert-butylsulfanylcyclohexanamine;ethane;formaldehyde;N-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 143889889) is N-tert-butylsulfanylcyclohexanamine;ethane;formaldehyde;N-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-tert-butylsulfanylcyclohexanamine;ethane;formaldehyde;N-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-tert-butylsulfanylcyclohexanamine;ethane;formaldehyde;N-methyl-5-(trifluoromethyl)pyridin-2-amine is C=O.CC.CC(C)(C)SNC1CCCCC1.CNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-tert-butylsulfanylcyclohexanamine;ethane;formaldehyde;N-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is QYJYTZGBXQGSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS.C7H7F3N2.C2H6.CH2O/c1-10(2,3)12-11-9-7-5-4-6-8-9;1-11-6-3-2-5(4-12-6)7(8,9)10;2*1-2/h9,11H,4-8H2,1-3H3;2-4H,1H3,(H,11,12);1-2H3;1H2.
What are the key properties of N-tert-butylsulfanylcyclohexanamine;ethane;formaldehyde;N-methyl-5-(trifluoromethyl)pyridin-2-amine?
N-tert-butylsulfanylcyclohexanamine;ethane;formaldehyde;N-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 423.59 g/mol, XLogP of 6.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanylcyclohexanamine;ethane;formaldehyde;N-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 143889889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).