(3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole

C22H25F2N — CID 82017425

IUPAC(3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole
SMILESFC1(F)CCCC[C@H]2[C@H]1[C@@H](c1ccccc1)CN2Cc1ccccc1
InChIInChI=1S/C22H25F2N/c23-22(24)14-8-7-13-20-21(22)19(18-11-5-2-6-12-18)16-25(20)15-17-9-3-1-4-10-17/h1-6,9-12,19-21H,7-8,13-16H2/t19-,20+,21-/m1/s1
InChIKeyJIDPXAOOYVIWPN-QHAWAJNXSA-N
MW341.44 g/mol
LogP5.48
Rot. Bonds3

About (3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole

(3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole (PubChem CID 82017425) has the molecular formula C22H25F2N and a molecular weight of 341.44 g/mol. Its IUPAC name is (3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name(3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole
PubChem CID82017425
Molecular FormulaC22H25F2N
Molecular Weight341.44 g/mol
Exact Mass341.20
IUPAC Name(3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole
SMILESFC1(F)CCCC[C@H]2[C@H]1[C@@H](c1ccccc1)CN2Cc1ccccc1
InChIInChI=1S/C22H25F2N/c23-22(24)14-8-7-13-20-21(22)19(18-11-5-2-6-12-18)16-25(20)15-17-9-3-1-4-10-17/h1-6,9-12,19-21H,7-8,13-16H2/t19-,20+,21-/m1/s1
InChIKeyJIDPXAOOYVIWPN-QHAWAJNXSA-N
XLogP5.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.44
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole?
The IUPAC name of (3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole (CID 82017425) is (3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole.
What is the SMILES notation for (3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole?
The canonical SMILES for (3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole is FC1(F)CCCC[C@H]2[C@H]1[C@@H](c1ccccc1)CN2Cc1ccccc1.
What is the InChIKey of (3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole?
The InChIKey is JIDPXAOOYVIWPN-QHAWAJNXSA-N. The full InChI is InChI=1S/C22H25F2N/c23-22(24)14-8-7-13-20-21(22)19(18-11-5-2-6-12-18)16-25(20)15-17-9-3-1-4-10-17/h1-6,9-12,19-21H,7-8,13-16H2/t19-,20+,21-/m1/s1.
What are the key properties of (3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole?
(3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole has a molecular weight of 341.44 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole is sourced from PubChem (CID 82017425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).