(3aS,6aR)-3a-(3,4-difluorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

C14H17F2N — CID 53391614

IUPAC(3aS,6aR)-3a-(3,4-difluorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCN1C[C@@H]2CCC[C@]2(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H17F2N/c1-17-8-11-3-2-6-14(11,9-17)10-4-5-12(15)13(16)7-10/h4-5,7,11H,2-3,6,8-9H2,1H3/t11-,14+/m0/s1
InChIKeyITPUGBSWGNTRDI-SMDDNHRTSA-N
MW237.29 g/mol
LogP2.95
Rot. Bonds1

About (3aS,6aR)-3a-(3,4-difluorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

(3aS,6aR)-3a-(3,4-difluorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 53391614) has the molecular formula C14H17F2N and a molecular weight of 237.29 g/mol. Its IUPAC name is (3aS,6aR)-3a-(3,4-difluorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-3a-(3,4-difluorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID53391614
Molecular FormulaC14H17F2N
Molecular Weight237.29 g/mol
Exact Mass237.13
IUPAC Name(3aS,6aR)-3a-(3,4-difluorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCN1C[C@@H]2CCC[C@]2(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H17F2N/c1-17-8-11-3-2-6-14(11,9-17)10-4-5-12(15)13(16)7-10/h4-5,7,11H,2-3,6,8-9H2,1H3/t11-,14+/m0/s1
InChIKeyITPUGBSWGNTRDI-SMDDNHRTSA-N
XLogP2.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-(3,4-difluorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-3a-(3,4-difluorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 53391614) is (3aS,6aR)-3a-(3,4-difluorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-3a-(3,4-difluorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-3a-(3,4-difluorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is CN1C[C@@H]2CCC[C@]2(c2ccc(F)c(F)c2)C1.
What is the InChIKey of (3aS,6aR)-3a-(3,4-difluorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is ITPUGBSWGNTRDI-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H17F2N/c1-17-8-11-3-2-6-14(11,9-17)10-4-5-12(15)13(16)7-10/h4-5,7,11H,2-3,6,8-9H2,1H3/t11-,14+/m0/s1.
What are the key properties of (3aS,6aR)-3a-(3,4-difluorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aS,6aR)-3a-(3,4-difluorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 237.29 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-(3,4-difluorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 53391614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).