(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride

C14H16ClF4N — CID 118674791

IUPAC(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride
SMILESCl.Fc1ccc(C(F)(F)F)c(C2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C14H15F4N.ClH/c15-11-1-2-13(14(16,17)18)12(5-11)8-3-9-6-19-7-10(9)4-8;/h1-2,5,8-10,19H,3-4,6-7H2;1H/t8?,9-,10+;
InChIKeyNULRXWAMHXIVKN-NJOOWJKCSA-N
MW309.73 g/mol
LogP3.98
Rot. Bonds1

About (3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride

(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride (PubChem CID 118674791) has the molecular formula C14H16ClF4N and a molecular weight of 309.73 g/mol. Its IUPAC name is (3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride
PubChem CID118674791
Molecular FormulaC14H16ClF4N
Molecular Weight309.73 g/mol
Exact Mass309.09
IUPAC Name(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride
SMILESCl.Fc1ccc(C(F)(F)F)c(C2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C14H15F4N.ClH/c15-11-1-2-13(14(16,17)18)12(5-11)8-3-9-6-19-7-10(9)4-8;/h1-2,5,8-10,19H,3-4,6-7H2;1H/t8?,9-,10+;
InChIKeyNULRXWAMHXIVKN-NJOOWJKCSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride (CID 118674791) is (3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride is Cl.Fc1ccc(C(F)(F)F)c(C2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of (3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride?
The InChIKey is NULRXWAMHXIVKN-NJOOWJKCSA-N. The full InChI is InChI=1S/C14H15F4N.ClH/c15-11-1-2-13(14(16,17)18)12(5-11)8-3-9-6-19-7-10(9)4-8;/h1-2,5,8-10,19H,3-4,6-7H2;1H/t8?,9-,10+;.
What are the key properties of (3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride?
(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride has a molecular weight of 309.73 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride is sourced from PubChem (CID 118674791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).