(3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine

C14H17F3N2O — CID 169122934

IUPAC(3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
SMILESFC(F)(F)Oc1ccc(N2CC[C@@H]3CNCC[C@@H]32)cc1
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)20-12-3-1-11(2-4-12)19-8-6-10-9-18-7-5-13(10)19/h1-4,10,13,18H,5-9H2/t10-,13+/m1/s1
InChIKeyCWLZEIDSJHKYEY-MFKMUULPSA-N
MW286.30 g/mol
LogP2.77
Rot. Bonds2

About (3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine

(3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine (PubChem CID 169122934) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is (3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name(3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
PubChem CID169122934
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name(3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
SMILESFC(F)(F)Oc1ccc(N2CC[C@@H]3CNCC[C@@H]32)cc1
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)20-12-3-1-11(2-4-12)19-8-6-10-9-18-7-5-13(10)19/h1-4,10,13,18H,5-9H2/t10-,13+/m1/s1
InChIKeyCWLZEIDSJHKYEY-MFKMUULPSA-N
XLogP2.77
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]piperidine
CID 162686588
1-[4-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 86767631
(9aS)-3-[4-(trifluoromethoxy)phenyl]-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-d][1,2,4]triazin-4-one
CID 137359087
N-[(3R)-pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide
CID 126431501
5-piperidin-4-yl-1-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-2,3-dihydroazepine
CID 176921582
(E)-1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 90421729
5-[4-(trifluoromethoxy)phenyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one;hydrochloride
CID 131730791
1-[4-(trifluoromethoxy)phenyl]pyrazolidine
CID 141290039
(2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
CID 118058322
pyrrolidin-3-yl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 115565228
4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 106778601
1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 73162401

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The IUPAC name of (3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine (CID 169122934) is (3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine.
What is the SMILES notation for (3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The canonical SMILES for (3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine is FC(F)(F)Oc1ccc(N2CC[C@@H]3CNCC[C@@H]32)cc1.
What is the InChIKey of (3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The InChIKey is CWLZEIDSJHKYEY-MFKMUULPSA-N. The full InChI is InChI=1S/C14H17F3N2O/c15-14(16,17)20-12-3-1-11(2-4-12)19-8-6-10-9-18-7-5-13(10)19/h1-4,10,13,18H,5-9H2/t10-,13+/m1/s1.
What are the key properties of (3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
(3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine has a molecular weight of 286.30 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-[4-(trifluoromethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine is sourced from PubChem (CID 169122934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).