(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

C14H17F3N2O — CID 66996732

IUPAC(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESN[C@H]1CC[C@@H]2CN(c3cccc(OC(F)(F)F)c3)C[C@@H]21
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)20-11-3-1-2-10(6-11)19-7-9-4-5-13(18)12(9)8-19/h1-3,6,9,12-13H,4-5,7-8,18H2/t9-,12+,13+/m1/s1
InChIKeyMFCIRAKRYJKXAY-ICCXJUOJSA-N
MW286.30 g/mol
LogP2.76
Rot. Bonds2

About (3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (PubChem CID 66996732) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is (3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.

Molecular Properties

Compound Name(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
PubChem CID66996732
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESN[C@H]1CC[C@@H]2CN(c3cccc(OC(F)(F)F)c3)C[C@@H]21
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)20-11-3-1-2-10(6-11)19-7-9-4-5-13(18)12(9)8-19/h1-3,6,9,12-13H,4-5,7-8,18H2/t9-,12+,13+/m1/s1
InChIKeyMFCIRAKRYJKXAY-ICCXJUOJSA-N
XLogP2.76
TPSA38.49 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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 66996860
2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584000
(2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
CID 66996600
1-[3-(trifluoromethoxy)phenyl]piperidin-3-ol
CID 58973484
3-amino-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 19710959
1-[3-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 121226455
1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 103840745
4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 107104811
3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64943718
3-[1-propan-2-yl-5-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazol-3-yl]-3-azabicyclo[3.2.1]octan-8-amine
CID 153326763
N-[3-(trifluoromethoxy)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43121637
4-[3-(trifluoromethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68546042

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The IUPAC name of (3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (CID 66996732) is (3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.
What is the SMILES notation for (3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The canonical SMILES for (3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is N[C@H]1CC[C@@H]2CN(c3cccc(OC(F)(F)F)c3)C[C@@H]21.
What is the InChIKey of (3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The InChIKey is MFCIRAKRYJKXAY-ICCXJUOJSA-N. The full InChI is InChI=1S/C14H17F3N2O/c15-14(16,17)20-11-3-1-2-10(6-11)19-7-9-4-5-13(18)12(9)8-19/h1-3,6,9,12-13H,4-5,7-8,18H2/t9-,12+,13+/m1/s1.
What are the key properties of (3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine has a molecular weight of 286.30 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is sourced from PubChem (CID 66996732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).