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

C15H23F3N4O2S — CID 167489679

IUPAC(Z)-2-[amino(methyl)amino]ethenamine;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCN(N)/C=C\N.OC1COC2(CCNCC2)c2sc(C(F)(F)F)cc21
InChIInChI=1S/C12H14F3NO2S.C3H9N3/c13-12(14,15)9-5-7-8(17)6-18-11(10(7)19-9)1-3-16-4-2-11;1-6(5)3-2-4/h5,8,16-17H,1-4,6H2;2-3H,4-5H2,1H3/b;3-2-
InChIKeyCBEIBVFTBNXNDO-AHNKWOMYSA-N
MW380.44 g/mol
LogP1.63
Rot. Bonds1

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

(Z)-2-[amino(methyl)amino]ethenamine;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 167489679) has the molecular formula C15H23F3N4O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is (Z)-2-[amino(methyl)amino]ethenamine;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(Z)-2-[amino(methyl)amino]ethenamine;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID167489679
Molecular FormulaC15H23F3N4O2S
Molecular Weight380.44 g/mol
Exact Mass380.15
IUPAC Name(Z)-2-[amino(methyl)amino]ethenamine;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCN(N)/C=C\N.OC1COC2(CCNCC2)c2sc(C(F)(F)F)cc21
InChIInChI=1S/C12H14F3NO2S.C3H9N3/c13-12(14,15)9-5-7-8(17)6-18-11(10(7)19-9)1-3-16-4-2-11;1-6(5)3-2-4/h5,8,16-17H,1-4,6H2;2-3H,4-5H2,1H3/b;3-2-
InChIKeyCBEIBVFTBNXNDO-AHNKWOMYSA-N
XLogP1.63
TPSA96.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7R)-2',6'-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-7-ol
CID 167024076
2-(Trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 167489680
(Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine
CID 167489684
2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
CID 167489691
2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
CID 167489692
2-(3,3-Difluorocyclobutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169137616
(Z)-2-[amino(methyl)amino]ethenamine;2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169137646
(Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine
CID 169137664
(2'S)-2'-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-chloro-4-(difluoromethyl)spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169137715
(2'S,7R)-4-(difluoromethyl)-2,2'-dimethylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169139275
(2'S)-4-(difluoromethyl)-2,2'-dimethylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169139510
Ethane;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139563

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino(methyl)amino]ethenamine;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of (Z)-2-[amino(methyl)amino]ethenamine;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 167489679) is (Z)-2-[amino(methyl)amino]ethenamine;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for (Z)-2-[amino(methyl)amino]ethenamine;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for (Z)-2-[amino(methyl)amino]ethenamine;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is CN(N)/C=C\N.OC1COC2(CCNCC2)c2sc(C(F)(F)F)cc21.
What is the InChIKey of (Z)-2-[amino(methyl)amino]ethenamine;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is CBEIBVFTBNXNDO-AHNKWOMYSA-N. The full InChI is InChI=1S/C12H14F3NO2S.C3H9N3/c13-12(14,15)9-5-7-8(17)6-18-11(10(7)19-9)1-3-16-4-2-11;1-6(5)3-2-4/h5,8,16-17H,1-4,6H2;2-3H,4-5H2,1H3/b;3-2-.
What are the key properties of (Z)-2-[amino(methyl)amino]ethenamine;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
(Z)-2-[amino(methyl)amino]ethenamine;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 380.44 g/mol, XLogP of 1.63, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(methyl)amino]ethenamine;2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 167489679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).