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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Related Compounds

(3Z,4E)-4-but-3-en-2-ylidene-3-(1-fluoroethylidene)-2-methyl-5-methylidenepyrrole
CID 143358710
3,4,4-Trimethylcarbazole
CID 22250977
1,1,2-Trimethyl-5,5a-dihydrobenzo[e]indole
CID 88892345
2,3,3-Trimethylcyclohepta[b]pyrrole
CID 91566159
2,3,3,5,5-Pentamethylcyclohepta[b]pyrrole
CID 123731253
(5E)-5-[(Z)-but-2-enylidene]-2,3,3-trimethyl-4-methylidenepyrrole
CID 124196299
(4Z)-4-[(Z)-but-2-enylidene]-2,3,3-trimethyl-5-methylidenepyrrole
CID 130471558
(E)-2-(3,3,5,5-tetramethylcyclohepta[b]pyrrol-2-yl)ethenamine
CID 134299846
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,5,6,7-tetrahydrocyclohepta[b]pyrrole
CID 134388303
8,8,11-Trimethyl-7,9-dimethylidenecyclohepta[b]quinoline
CID 134502369
2-[(E)-2-iodoethenyl]-3,3,5,5-tetramethylcyclohepta[b]pyrrole
CID 142587560
7-Methyl-7,10b-dihydrocyclohepta[b]indole
CID 143335467

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).