4-fluoro-2-methyl-1,5,8,8a-tetrahydrocyclohepta[b]pyrrole

C10H12FN — CID 167213704

IUPAC4-fluoro-2-methyl-1,5,8,8a-tetrahydrocyclohepta[b]pyrrole
SMILESCC1=CC2=C(F)CC=CCC2N1
InChIInChI=1S/C10H12FN/c1-7-6-8-9(11)4-2-3-5-10(8)12-7/h2-3,6,10,12H,4-5H2,1H3
InChIKeyDKRNGBHOSSREJM-UHFFFAOYSA-N
MW165.21 g/mol
LogP2.44
Rot. Bonds

About 4-fluoro-2-methyl-1,5,8,8a-tetrahydrocyclohepta[b]pyrrole

4-fluoro-2-methyl-1,5,8,8a-tetrahydrocyclohepta[b]pyrrole (PubChem CID 167213704) has the molecular formula C10H12FN and a molecular weight of 165.21 g/mol. Its IUPAC name is 4-fluoro-2-methyl-1,5,8,8a-tetrahydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name4-fluoro-2-methyl-1,5,8,8a-tetrahydrocyclohepta[b]pyrrole
PubChem CID167213704
Molecular FormulaC10H12FN
Molecular Weight165.21 g/mol
Exact Mass165.10
IUPAC Name4-fluoro-2-methyl-1,5,8,8a-tetrahydrocyclohepta[b]pyrrole
SMILESCC1=CC2=C(F)CC=CCC2N1
InChIInChI=1S/C10H12FN/c1-7-6-8-9(11)4-2-3-5-10(8)12-7/h2-3,6,10,12H,4-5H2,1H3
InChIKeyDKRNGBHOSSREJM-UHFFFAOYSA-N
XLogP2.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-fluoro-2-methyl-1,5,8,8a-tetrahydrocyclohepta[b]pyrrole?
The IUPAC name of 4-fluoro-2-methyl-1,5,8,8a-tetrahydrocyclohepta[b]pyrrole (CID 167213704) is 4-fluoro-2-methyl-1,5,8,8a-tetrahydrocyclohepta[b]pyrrole.
What is the SMILES notation for 4-fluoro-2-methyl-1,5,8,8a-tetrahydrocyclohepta[b]pyrrole?
The canonical SMILES for 4-fluoro-2-methyl-1,5,8,8a-tetrahydrocyclohepta[b]pyrrole is CC1=CC2=C(F)CC=CCC2N1.
What is the InChIKey of 4-fluoro-2-methyl-1,5,8,8a-tetrahydrocyclohepta[b]pyrrole?
The InChIKey is DKRNGBHOSSREJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN/c1-7-6-8-9(11)4-2-3-5-10(8)12-7/h2-3,6,10,12H,4-5H2,1H3.
What are the key properties of 4-fluoro-2-methyl-1,5,8,8a-tetrahydrocyclohepta[b]pyrrole?
4-fluoro-2-methyl-1,5,8,8a-tetrahydrocyclohepta[b]pyrrole has a molecular weight of 165.21 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-1,5,8,8a-tetrahydrocyclohepta[b]pyrrole is sourced from PubChem (CID 167213704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).