4-[3-(6,7-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)propyl]morpholine

C15H21F2NO — CID 155442399

IUPAC4-[3-(6,7-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)propyl]morpholine
SMILESCC1=CCC=C(CCCN2CCOCC2)C(F)=C1F
InChIInChI=1S/C15H21F2NO/c1-12-4-2-5-13(15(17)14(12)16)6-3-7-18-8-10-19-11-9-18/h4-5H,2-3,6-11H2,1H3
InChIKeyXBUCHPYVDIXKDK-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.53
Rot. Bonds4

About 4-[3-(6,7-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)propyl]morpholine

4-[3-(6,7-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)propyl]morpholine (PubChem CID 155442399) has the molecular formula C15H21F2NO and a molecular weight of 269.33 g/mol. Its IUPAC name is 4-[3-(6,7-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)propyl]morpholine.

Molecular Properties

Compound Name4-[3-(6,7-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)propyl]morpholine
PubChem CID155442399
Molecular FormulaC15H21F2NO
Molecular Weight269.33 g/mol
Exact Mass269.16
IUPAC Name4-[3-(6,7-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)propyl]morpholine
SMILESCC1=CCC=C(CCCN2CCOCC2)C(F)=C1F
InChIInChI=1S/C15H21F2NO/c1-12-4-2-5-13(15(17)14(12)16)6-3-7-18-8-10-19-11-9-18/h4-5H,2-3,6-11H2,1H3
InChIKeyXBUCHPYVDIXKDK-UHFFFAOYSA-N
XLogP3.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6,7-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)propyl]morpholine?
The IUPAC name of 4-[3-(6,7-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)propyl]morpholine (CID 155442399) is 4-[3-(6,7-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)propyl]morpholine.
What is the SMILES notation for 4-[3-(6,7-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)propyl]morpholine?
The canonical SMILES for 4-[3-(6,7-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)propyl]morpholine is CC1=CCC=C(CCCN2CCOCC2)C(F)=C1F.
What is the InChIKey of 4-[3-(6,7-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)propyl]morpholine?
The InChIKey is XBUCHPYVDIXKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO/c1-12-4-2-5-13(15(17)14(12)16)6-3-7-18-8-10-19-11-9-18/h4-5H,2-3,6-11H2,1H3.
What are the key properties of 4-[3-(6,7-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)propyl]morpholine?
4-[3-(6,7-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)propyl]morpholine has a molecular weight of 269.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6,7-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)propyl]morpholine is sourced from PubChem (CID 155442399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).