2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline

C16H23FN2O — CID 115558909

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(N2CC3CCCC3C2)c(N)cc1F
InChIInChI=1S/C16H23FN2O/c1-10(2)20-16-7-15(14(18)6-13(16)17)19-8-11-4-3-5-12(11)9-19/h6-7,10-12H,3-5,8-9,18H2,1-2H3
InChIKeyFGOUAVPFDQINAW-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.43
Rot. Bonds3

About 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline (PubChem CID 115558909) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline
PubChem CID115558909
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(N2CC3CCCC3C2)c(N)cc1F
InChIInChI=1S/C16H23FN2O/c1-10(2)20-16-7-15(14(18)6-13(16)17)19-8-11-4-3-5-12(11)9-19/h6-7,10-12H,3-5,8-9,18H2,1-2H3
InChIKeyFGOUAVPFDQINAW-UHFFFAOYSA-N
XLogP3.43
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline (CID 115558909) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline is CC(C)Oc1cc(N2CC3CCCC3C2)c(N)cc1F.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline?
The InChIKey is FGOUAVPFDQINAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-10(2)20-16-7-15(14(18)6-13(16)17)19-8-11-4-3-5-12(11)9-19/h6-7,10-12H,3-5,8-9,18H2,1-2H3.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline has a molecular weight of 278.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluoro-4-propan-2-yloxyaniline is sourced from PubChem (CID 115558909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).