(9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C17H23F3N2O — CID 124784718

IUPAC(9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)(F)COc1cccc(CN2CCCN3CCC[C@H]3C2)c1
InChIInChI=1S/C17H23F3N2O/c18-17(19,20)13-23-16-6-1-4-14(10-16)11-21-7-3-9-22-8-2-5-15(22)12-21/h1,4,6,10,15H,2-3,5,7-9,11-13H2/t15-/m0/s1
InChIKeyVNYKOWBFPGUAKH-HNNXBMFYSA-N
MW328.38 g/mol
LogP3.30
Rot. Bonds4

About (9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

(9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 124784718) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is (9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID124784718
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name(9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)(F)COc1cccc(CN2CCCN3CCC[C@H]3C2)c1
InChIInChI=1S/C17H23F3N2O/c18-17(19,20)13-23-16-6-1-4-14(10-16)11-21-7-3-9-22-8-2-5-15(22)12-21/h1,4,6,10,15H,2-3,5,7-9,11-13H2/t15-/m0/s1
InChIKeyVNYKOWBFPGUAKH-HNNXBMFYSA-N
XLogP3.30
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

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2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
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2-[3-[[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methyl]phenoxy]ethanol
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4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide
CID 47066558
(3R)-1-[(4-phenylmethoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidine
CID 28784062
(9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
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2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
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Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 124784718) is (9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is FC(F)(F)COc1cccc(CN2CCCN3CCC[C@H]3C2)c1.
What is the InChIKey of (9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is VNYKOWBFPGUAKH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23F3N2O/c18-17(19,20)13-23-16-6-1-4-14(10-16)11-21-7-3-9-22-8-2-5-15(22)12-21/h1,4,6,10,15H,2-3,5,7-9,11-13H2/t15-/m0/s1.
What are the key properties of (9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
(9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 328.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 124784718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).