[(2E)-3-(4-fluorophenyl)-8-methyl-1-oxacycloocta-2,6,7-trien-2-yl]methanamine

C15H16FNO — CID 143676943

IUPAC[(2E)-3-(4-fluorophenyl)-8-methyl-1-oxacycloocta-2,6,7-trien-2-yl]methanamine
SMILESCC1=C=CCC/C(c2ccc(F)cc2)=C(/CN)O1
InChIInChI=1S/C15H16FNO/c1-11-4-2-3-5-14(15(10-17)18-11)12-6-8-13(16)9-7-12/h2,6-9H,3,5,10,17H2,1H3/b15-14+
InChIKeyXRRQVYDREAJJHZ-CCEZHUSRSA-N
MW245.30 g/mol
LogP3.36
Rot. Bonds2

About [(2E)-3-(4-fluorophenyl)-8-methyl-1-oxacycloocta-2,6,7-trien-2-yl]methanamine

[(2E)-3-(4-fluorophenyl)-8-methyl-1-oxacycloocta-2,6,7-trien-2-yl]methanamine (PubChem CID 143676943) has the molecular formula C15H16FNO and a molecular weight of 245.30 g/mol. Its IUPAC name is [(2E)-3-(4-fluorophenyl)-8-methyl-1-oxacycloocta-2,6,7-trien-2-yl]methanamine.

Molecular Properties

Compound Name[(2E)-3-(4-fluorophenyl)-8-methyl-1-oxacycloocta-2,6,7-trien-2-yl]methanamine
PubChem CID143676943
Molecular FormulaC15H16FNO
Molecular Weight245.30 g/mol
Exact Mass245.12
IUPAC Name[(2E)-3-(4-fluorophenyl)-8-methyl-1-oxacycloocta-2,6,7-trien-2-yl]methanamine
SMILESCC1=C=CCC/C(c2ccc(F)cc2)=C(/CN)O1
InChIInChI=1S/C15H16FNO/c1-11-4-2-3-5-14(15(10-17)18-11)12-6-8-13(16)9-7-12/h2,6-9H,3,5,10,17H2,1H3/b15-14+
InChIKeyXRRQVYDREAJJHZ-CCEZHUSRSA-N
XLogP3.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3-(4-fluorophenyl)-8-methyl-1-oxacycloocta-2,6,7-trien-2-yl]methanamine?
The IUPAC name of [(2E)-3-(4-fluorophenyl)-8-methyl-1-oxacycloocta-2,6,7-trien-2-yl]methanamine (CID 143676943) is [(2E)-3-(4-fluorophenyl)-8-methyl-1-oxacycloocta-2,6,7-trien-2-yl]methanamine.
What is the SMILES notation for [(2E)-3-(4-fluorophenyl)-8-methyl-1-oxacycloocta-2,6,7-trien-2-yl]methanamine?
The canonical SMILES for [(2E)-3-(4-fluorophenyl)-8-methyl-1-oxacycloocta-2,6,7-trien-2-yl]methanamine is CC1=C=CCC/C(c2ccc(F)cc2)=C(/CN)O1.
What is the InChIKey of [(2E)-3-(4-fluorophenyl)-8-methyl-1-oxacycloocta-2,6,7-trien-2-yl]methanamine?
The InChIKey is XRRQVYDREAJJHZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C15H16FNO/c1-11-4-2-3-5-14(15(10-17)18-11)12-6-8-13(16)9-7-12/h2,6-9H,3,5,10,17H2,1H3/b15-14+.
What are the key properties of [(2E)-3-(4-fluorophenyl)-8-methyl-1-oxacycloocta-2,6,7-trien-2-yl]methanamine?
[(2E)-3-(4-fluorophenyl)-8-methyl-1-oxacycloocta-2,6,7-trien-2-yl]methanamine has a molecular weight of 245.30 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3-(4-fluorophenyl)-8-methyl-1-oxacycloocta-2,6,7-trien-2-yl]methanamine is sourced from PubChem (CID 143676943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).