(2'S,7R)-2'-methyl-2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C14H18F3NOS — CID 169140735

IUPAC(2'S,7R)-2'-methyl-2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(CCN1)OCCc1cc(CC(F)(F)F)sc12
InChIInChI=1S/C14H18F3NOS/c1-9-7-13(3-4-18-9)12-10(2-5-19-13)6-11(20-12)8-14(15,16)17/h6,9,18H,2-5,7-8H2,1H3/t9-,13+/m0/s1
InChIKeyVVRDMWJYXFEYJO-TVQRCGJNSA-N
MW305.37 g/mol
LogP3.39
Rot. Bonds1

About (2'S,7R)-2'-methyl-2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

(2'S,7R)-2'-methyl-2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 169140735) has the molecular formula C14H18F3NOS and a molecular weight of 305.37 g/mol. Its IUPAC name is (2'S,7R)-2'-methyl-2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,7R)-2'-methyl-2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID169140735
Molecular FormulaC14H18F3NOS
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Name(2'S,7R)-2'-methyl-2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(CCN1)OCCc1cc(CC(F)(F)F)sc12
InChIInChI=1S/C14H18F3NOS/c1-9-7-13(3-4-18-9)12-10(2-5-19-13)6-11(20-12)8-14(15,16)17/h6,9,18H,2-5,7-8H2,1H3/t9-,13+/m0/s1
InChIKeyVVRDMWJYXFEYJO-TVQRCGJNSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6',7'-Dihydrospiro[piperidine-4,4'-thieno[3,2-c]pyran]
CID 53238518
4',5'-Dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]; trifluoroacetic acid
CID 131871963
2'-Chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-[7H]thieno[2,3-c]pyran]
CID 58268598
2-Fluorospiro(4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine)
CID 52951552
2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidin-1-ium]
CID 134954817
4',5'-Dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]
CID 52951549
2,4,4-trifluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 58268546
2'-Chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran] hydrochloride
CID 67167684
4',5'-Dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-ium trifluoroacetate
CID 67168946
N-methyl-1-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine
CID 68334692
2-bromo-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 83854839
2-Fluorospiro[6,7-dihydrothieno[3,2-c]pyran-4,3'-piperidine]
CID 89532931

Frequently Asked Questions

What is the IUPAC name of (2'S,7R)-2'-methyl-2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,7R)-2'-methyl-2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 169140735) is (2'S,7R)-2'-methyl-2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S,7R)-2'-methyl-2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,7R)-2'-methyl-2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is C[C@H]1C[C@@]2(CCN1)OCCc1cc(CC(F)(F)F)sc12.
What is the InChIKey of (2'S,7R)-2'-methyl-2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is VVRDMWJYXFEYJO-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H18F3NOS/c1-9-7-13(3-4-18-9)12-10(2-5-19-13)6-11(20-12)8-14(15,16)17/h6,9,18H,2-5,7-8H2,1H3/t9-,13+/m0/s1.
What are the key properties of (2'S,7R)-2'-methyl-2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,7R)-2'-methyl-2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 305.37 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,7R)-2'-methyl-2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169140735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).