(4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C15H18F4N2 — CID 103887190

IUPAC(4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESFc1ccc(CN2C[C@@H]3CCCN[C@@H]3C2)c(C(F)(F)F)c1
InChIInChI=1S/C15H18F4N2/c16-12-4-3-10(13(6-12)15(17,18)19)7-21-8-11-2-1-5-20-14(11)9-21/h3-4,6,11,14,20H,1-2,5,7-9H2/t11-,14+/m0/s1
InChIKeyVIRSUJQAFGXJBY-SMDDNHRTSA-N
MW302.31 g/mol
LogP3.03
Rot. Bonds2

About (4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 103887190) has the molecular formula C15H18F4N2 and a molecular weight of 302.31 g/mol. Its IUPAC name is (4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID103887190
Molecular FormulaC15H18F4N2
Molecular Weight302.31 g/mol
Exact Mass302.14
IUPAC Name(4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESFc1ccc(CN2C[C@@H]3CCCN[C@@H]3C2)c(C(F)(F)F)c1
InChIInChI=1S/C15H18F4N2/c16-12-4-3-10(13(6-12)15(17,18)19)7-21-8-11-2-1-5-20-14(11)9-21/h3-4,6,11,14,20H,1-2,5,7-9H2/t11-,14+/m0/s1
InChIKeyVIRSUJQAFGXJBY-SMDDNHRTSA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

(4aS,7aS)-6-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346131
(4aS,7aS)-6-[(2,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887159
6-[(3,5-difluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682641
3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane
CID 64869739
1-[(2-chloro-5-fluorophenyl)methyl]-3-pyrrolidin-2-ylpiperidine
CID 102616953
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-fluorobenzonitrile
CID 102682837
1-[(2-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-2-ylpiperidine
CID 63259218
(4aS,7aS)-6-[(4-chloro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113467503
(4aS,7aS)-6-[(3-chloro-2-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887157
6-[(3,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678320
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol
CID 104881363
6-[(2-methoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678572

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 103887190) is (4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Fc1ccc(CN2C[C@@H]3CCCN[C@@H]3C2)c(C(F)(F)F)c1.
What is the InChIKey of (4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is VIRSUJQAFGXJBY-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H18F4N2/c16-12-4-3-10(13(6-12)15(17,18)19)7-21-8-11-2-1-5-20-14(11)9-21/h3-4,6,11,14,20H,1-2,5,7-9H2/t11-,14+/m0/s1.
What are the key properties of (4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 302.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 103887190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).