4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline

C13H16F2N2 — CID 129499540

IUPAC4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline
SMILESNc1ccc(N2C[C@H]3CCC(F)(F)[C@@H]3C2)cc1
InChIInChI=1S/C13H16F2N2/c14-13(15)6-5-9-7-17(8-12(9)13)11-3-1-10(16)2-4-11/h1-4,9,12H,5-8,16H2/t9-,12-/m1/s1
InChIKeySQNXSKYCRUTRHZ-BXKDBHETSA-N
MW238.28 g/mol
LogP2.75
Rot. Bonds1

About 4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline

4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline (PubChem CID 129499540) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline.

Molecular Properties

Compound Name4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline
PubChem CID129499540
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC Name4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline
SMILESNc1ccc(N2C[C@H]3CCC(F)(F)[C@@H]3C2)cc1
InChIInChI=1S/C13H16F2N2/c14-13(15)6-5-9-7-17(8-12(9)13)11-3-1-10(16)2-4-11/h1-4,9,12H,5-8,16H2/t9-,12-/m1/s1
InChIKeySQNXSKYCRUTRHZ-BXKDBHETSA-N
XLogP2.75
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline?
The IUPAC name of 4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline (CID 129499540) is 4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline.
What is the SMILES notation for 4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline?
The canonical SMILES for 4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline is Nc1ccc(N2C[C@H]3CCC(F)(F)[C@@H]3C2)cc1.
What is the InChIKey of 4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline?
The InChIKey is SQNXSKYCRUTRHZ-BXKDBHETSA-N. The full InChI is InChI=1S/C13H16F2N2/c14-13(15)6-5-9-7-17(8-12(9)13)11-3-1-10(16)2-4-11/h1-4,9,12H,5-8,16H2/t9-,12-/m1/s1.
What are the key properties of 4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline?
4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline has a molecular weight of 238.28 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]aniline is sourced from PubChem (CID 129499540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).