7-bromo-N-[(1,2,2,5,5-pentamethylpyrrol-3-yl)methyl]-9H-fluoren-2-amine

C23H27BrN2 — CID 52915418

IUPAC7-bromo-N-[(1,2,2,5,5-pentamethylpyrrol-3-yl)methyl]-9H-fluoren-2-amine
SMILESCN1C(C)(C)C=C(CNc2ccc3c(c2)Cc2cc(Br)ccc2-3)C1(C)C
InChIInChI=1S/C23H27BrN2/c1-22(2)13-17(23(3,4)26(22)5)14-25-19-7-9-21-16(12-19)10-15-11-18(24)6-8-20(15)21/h6-9,11-13,25H,10,14H2,1-5H3
InChIKeyRMUCLWPDXMBLLS-UHFFFAOYSA-N
MW411.39 g/mol
LogP5.86
Rot. Bonds3

About 7-bromo-N-[(1,2,2,5,5-pentamethylpyrrol-3-yl)methyl]-9H-fluoren-2-amine

7-bromo-N-[(1,2,2,5,5-pentamethylpyrrol-3-yl)methyl]-9H-fluoren-2-amine (PubChem CID 52915418) has the molecular formula C23H27BrN2 and a molecular weight of 411.39 g/mol. Its IUPAC name is 7-bromo-N-[(1,2,2,5,5-pentamethylpyrrol-3-yl)methyl]-9H-fluoren-2-amine.

Molecular Properties

Compound Name7-bromo-N-[(1,2,2,5,5-pentamethylpyrrol-3-yl)methyl]-9H-fluoren-2-amine
PubChem CID52915418
Molecular FormulaC23H27BrN2
Molecular Weight411.39 g/mol
Exact Mass410.14
IUPAC Name7-bromo-N-[(1,2,2,5,5-pentamethylpyrrol-3-yl)methyl]-9H-fluoren-2-amine
SMILESCN1C(C)(C)C=C(CNc2ccc3c(c2)Cc2cc(Br)ccc2-3)C1(C)C
InChIInChI=1S/C23H27BrN2/c1-22(2)13-17(23(3,4)26(22)5)14-25-19-7-9-21-16(12-19)10-15-11-18(24)6-8-20(15)21/h6-9,11-13,25H,10,14H2,1-5H3
InChIKeyRMUCLWPDXMBLLS-UHFFFAOYSA-N
XLogP5.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(1,2,2,5,5-pentamethylpyrrol-3-yl)methyl]-9H-fluoren-2-amine?
The IUPAC name of 7-bromo-N-[(1,2,2,5,5-pentamethylpyrrol-3-yl)methyl]-9H-fluoren-2-amine (CID 52915418) is 7-bromo-N-[(1,2,2,5,5-pentamethylpyrrol-3-yl)methyl]-9H-fluoren-2-amine.
What is the SMILES notation for 7-bromo-N-[(1,2,2,5,5-pentamethylpyrrol-3-yl)methyl]-9H-fluoren-2-amine?
The canonical SMILES for 7-bromo-N-[(1,2,2,5,5-pentamethylpyrrol-3-yl)methyl]-9H-fluoren-2-amine is CN1C(C)(C)C=C(CNc2ccc3c(c2)Cc2cc(Br)ccc2-3)C1(C)C.
What is the InChIKey of 7-bromo-N-[(1,2,2,5,5-pentamethylpyrrol-3-yl)methyl]-9H-fluoren-2-amine?
The InChIKey is RMUCLWPDXMBLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2/c1-22(2)13-17(23(3,4)26(22)5)14-25-19-7-9-21-16(12-19)10-15-11-18(24)6-8-20(15)21/h6-9,11-13,25H,10,14H2,1-5H3.
What are the key properties of 7-bromo-N-[(1,2,2,5,5-pentamethylpyrrol-3-yl)methyl]-9H-fluoren-2-amine?
7-bromo-N-[(1,2,2,5,5-pentamethylpyrrol-3-yl)methyl]-9H-fluoren-2-amine has a molecular weight of 411.39 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(1,2,2,5,5-pentamethylpyrrol-3-yl)methyl]-9H-fluoren-2-amine is sourced from PubChem (CID 52915418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).