5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole

C15H18FN — CID 142292207

IUPAC5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole
SMILESC/C=C/C1=NC2=CC=CC(C)(F)C=C2C1(C)C
InChIInChI=1S/C15H18FN/c1-5-7-13-14(2,3)11-10-15(4,16)9-6-8-12(11)17-13/h5-10H,1-4H3/b7-5+
InChIKeyPTOHFIRNVMDCGO-FNORWQNLSA-N
MW231.31 g/mol
LogP4.15
Rot. Bonds1

About 5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole

5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole (PubChem CID 142292207) has the molecular formula C15H18FN and a molecular weight of 231.31 g/mol. Its IUPAC name is 5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole.

Molecular Properties

Compound Name5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole
PubChem CID142292207
Molecular FormulaC15H18FN
Molecular Weight231.31 g/mol
Exact Mass231.14
IUPAC Name5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole
SMILESC/C=C/C1=NC2=CC=CC(C)(F)C=C2C1(C)C
InChIInChI=1S/C15H18FN/c1-5-7-13-14(2,3)11-10-15(4,16)9-6-8-12(11)17-13/h5-10H,1-4H3/b7-5+
InChIKeyPTOHFIRNVMDCGO-FNORWQNLSA-N
XLogP4.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole?
The IUPAC name of 5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole (CID 142292207) is 5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole.
What is the SMILES notation for 5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole?
The canonical SMILES for 5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole is C/C=C/C1=NC2=CC=CC(C)(F)C=C2C1(C)C.
What is the InChIKey of 5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole?
The InChIKey is PTOHFIRNVMDCGO-FNORWQNLSA-N. The full InChI is InChI=1S/C15H18FN/c1-5-7-13-14(2,3)11-10-15(4,16)9-6-8-12(11)17-13/h5-10H,1-4H3/b7-5+.
What are the key properties of 5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole?
5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole has a molecular weight of 231.31 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,3,5-trimethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole is sourced from PubChem (CID 142292207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).