(1E,6Z)-2-(fluoromethyl)-5-[(4-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]cycloocta-1,3,6-triene

C18H21FO — CID 138498694

IUPAC(1E,6Z)-2-(fluoromethyl)-5-[(4-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]cycloocta-1,3,6-triene
SMILESCC1=CC=C(OCC2C=C/C(CF)=C\C/C=C\2)CC=C1
InChIInChI=1S/C18H21FO/c1-15-5-4-8-18(12-9-15)20-14-17-7-3-2-6-16(13-19)10-11-17/h3-7,9-12,17H,2,8,13-14H2,1H3/b7-3-,11-10?,16-6+
InChIKeySORRUUWQTJCYMW-SMLUZXRESA-N
MW272.36 g/mol
LogP4.82
Rot. Bonds4

About (1E,6Z)-2-(fluoromethyl)-5-[(4-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]cycloocta-1,3,6-triene

(1E,6Z)-2-(fluoromethyl)-5-[(4-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]cycloocta-1,3,6-triene (PubChem CID 138498694) has the molecular formula C18H21FO and a molecular weight of 272.36 g/mol. Its IUPAC name is (1E,6Z)-2-(fluoromethyl)-5-[(4-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]cycloocta-1,3,6-triene.

Molecular Properties

Compound Name(1E,6Z)-2-(fluoromethyl)-5-[(4-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]cycloocta-1,3,6-triene
PubChem CID138498694
Molecular FormulaC18H21FO
Molecular Weight272.36 g/mol
Exact Mass272.16
IUPAC Name(1E,6Z)-2-(fluoromethyl)-5-[(4-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]cycloocta-1,3,6-triene
SMILESCC1=CC=C(OCC2C=C/C(CF)=C\C/C=C\2)CC=C1
InChIInChI=1S/C18H21FO/c1-15-5-4-8-18(12-9-15)20-14-17-7-3-2-6-16(13-19)10-11-17/h3-7,9-12,17H,2,8,13-14H2,1H3/b7-3-,11-10?,16-6+
InChIKeySORRUUWQTJCYMW-SMLUZXRESA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-(Fluoromethoxy)-2,4-dimethyldeca-2,5,7-triene
CID 90998043
(7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene
CID 130224965
(3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene
CID 134376350
1-Ethoxy-4-fluorocyclohepta-1,3,5-triene
CID 143106802
5-Fluoro-1-methoxy-2-methylcyclohepta-1,3,5-triene
CID 143108259
4-Fluoro-1-methoxy-2-methylcyclohepta-1,3,5-triene
CID 143108404
(3Z,5E)-3,7-dimethyl-6-(2,2,2-trifluoroethoxy)octa-1,3,5-triene
CID 144169817
7-Ethyl-5-(fluoromethyl)-2,3-dihydrooxepine
CID 146420597
4-Methyl-1-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene
CID 155420259
(5E)-7-[[(2E,8E)-5,9-difluoro-7,8-dimethyldeca-2,6,8-trien-2-yl]oxymethyl]-3-ethenylcycloocta-1,3,5-triene
CID 173959190
2-Fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene
CID 143343213
2-fluoro-3-methyl-1-[(E)-pent-2-enoxy]cyclohepta-1,3,5-triene
CID 143949032

Frequently Asked Questions

What is the IUPAC name of (1E,6Z)-2-(fluoromethyl)-5-[(4-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]cycloocta-1,3,6-triene?
The IUPAC name of (1E,6Z)-2-(fluoromethyl)-5-[(4-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]cycloocta-1,3,6-triene (CID 138498694) is (1E,6Z)-2-(fluoromethyl)-5-[(4-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]cycloocta-1,3,6-triene.
What is the SMILES notation for (1E,6Z)-2-(fluoromethyl)-5-[(4-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]cycloocta-1,3,6-triene?
The canonical SMILES for (1E,6Z)-2-(fluoromethyl)-5-[(4-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]cycloocta-1,3,6-triene is CC1=CC=C(OCC2C=C/C(CF)=C\C/C=C\2)CC=C1.
What is the InChIKey of (1E,6Z)-2-(fluoromethyl)-5-[(4-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]cycloocta-1,3,6-triene?
The InChIKey is SORRUUWQTJCYMW-SMLUZXRESA-N. The full InChI is InChI=1S/C18H21FO/c1-15-5-4-8-18(12-9-15)20-14-17-7-3-2-6-16(13-19)10-11-17/h3-7,9-12,17H,2,8,13-14H2,1H3/b7-3-,11-10?,16-6+.
What are the key properties of (1E,6Z)-2-(fluoromethyl)-5-[(4-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]cycloocta-1,3,6-triene?
(1E,6Z)-2-(fluoromethyl)-5-[(4-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]cycloocta-1,3,6-triene has a molecular weight of 272.36 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6Z)-2-(fluoromethyl)-5-[(4-methylcyclohepta-1,3,5-trien-1-yl)oxymethyl]cycloocta-1,3,6-triene is sourced from PubChem (CID 138498694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).