(Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine

C15H21F3N4OS — CID 169137664

IUPAC(Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine
SMILESCN(N)/C=C(\N)C1CC2(CCN1)OCCc1cc(C(F)(F)F)sc12
InChIInChI=1S/C15H21F3N4OS/c1-22(20)8-10(19)11-7-14(3-4-21-11)13-9(2-5-23-14)6-12(24-13)15(16,17)18/h6,8,11,21H,2-5,7,19-20H2,1H3/b10-8-
InChIKeyIGOICTOURYEYQV-NTMALXAHSA-N
MW362.42 g/mol
LogP1.89
Rot. Bonds2

About (Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine

(Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine (PubChem CID 169137664) has the molecular formula C15H21F3N4OS and a molecular weight of 362.42 g/mol. Its IUPAC name is (Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine.

Molecular Properties

Compound Name(Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine
PubChem CID169137664
Molecular FormulaC15H21F3N4OS
Molecular Weight362.42 g/mol
Exact Mass362.14
IUPAC Name(Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine
SMILESCN(N)/C=C(\N)C1CC2(CCN1)OCCc1cc(C(F)(F)F)sc12
InChIInChI=1S/C15H21F3N4OS/c1-22(20)8-10(19)11-7-14(3-4-21-11)13-9(2-5-23-14)6-12(24-13)15(16,17)18/h6,8,11,21H,2-5,7,19-20H2,1H3/b10-8-
InChIKeyIGOICTOURYEYQV-NTMALXAHSA-N
XLogP1.89
TPSA76.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine?
The IUPAC name of (Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine (CID 169137664) is (Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine.
What is the SMILES notation for (Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine?
The canonical SMILES for (Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine is CN(N)/C=C(\N)C1CC2(CCN1)OCCc1cc(C(F)(F)F)sc12.
What is the InChIKey of (Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine?
The InChIKey is IGOICTOURYEYQV-NTMALXAHSA-N. The full InChI is InChI=1S/C15H21F3N4OS/c1-22(20)8-10(19)11-7-14(3-4-21-11)13-9(2-5-23-14)6-12(24-13)15(16,17)18/h6,8,11,21H,2-5,7,19-20H2,1H3/b10-8-.
What are the key properties of (Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine?
(Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine has a molecular weight of 362.42 g/mol, XLogP of 1.89, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine is sourced from PubChem (CID 169137664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).