1-[3,6-difluoro-4-(4-methylpiperazin-1-yl)cyclohepta-1,3,6-trien-1-yl]ethanol

C14H20F2N2O — CID 139566288

IUPAC1-[3,6-difluoro-4-(4-methylpiperazin-1-yl)cyclohepta-1,3,6-trien-1-yl]ethanol
SMILESCC(O)C1=CC(F)=C(N2CCN(C)CC2)CC(F)=C1
InChIInChI=1S/C14H20F2N2O/c1-10(19)11-7-12(15)9-14(13(16)8-11)18-5-3-17(2)4-6-18/h7-8,10,19H,3-6,9H2,1-2H3
InChIKeyRPNACDICWOXIJJ-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.98
Rot. Bonds2

About 1-[3,6-difluoro-4-(4-methylpiperazin-1-yl)cyclohepta-1,3,6-trien-1-yl]ethanol

1-[3,6-difluoro-4-(4-methylpiperazin-1-yl)cyclohepta-1,3,6-trien-1-yl]ethanol (PubChem CID 139566288) has the molecular formula C14H20F2N2O and a molecular weight of 270.32 g/mol. Its IUPAC name is 1-[3,6-difluoro-4-(4-methylpiperazin-1-yl)cyclohepta-1,3,6-trien-1-yl]ethanol.

Molecular Properties

Compound Name1-[3,6-difluoro-4-(4-methylpiperazin-1-yl)cyclohepta-1,3,6-trien-1-yl]ethanol
PubChem CID139566288
Molecular FormulaC14H20F2N2O
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name1-[3,6-difluoro-4-(4-methylpiperazin-1-yl)cyclohepta-1,3,6-trien-1-yl]ethanol
SMILESCC(O)C1=CC(F)=C(N2CCN(C)CC2)CC(F)=C1
InChIInChI=1S/C14H20F2N2O/c1-10(19)11-7-12(15)9-14(13(16)8-11)18-5-3-17(2)4-6-18/h7-8,10,19H,3-6,9H2,1-2H3
InChIKeyRPNACDICWOXIJJ-UHFFFAOYSA-N
XLogP1.98
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,6-difluoro-4-(4-methylpiperazin-1-yl)cyclohepta-1,3,6-trien-1-yl]ethanol?
The IUPAC name of 1-[3,6-difluoro-4-(4-methylpiperazin-1-yl)cyclohepta-1,3,6-trien-1-yl]ethanol (CID 139566288) is 1-[3,6-difluoro-4-(4-methylpiperazin-1-yl)cyclohepta-1,3,6-trien-1-yl]ethanol.
What is the SMILES notation for 1-[3,6-difluoro-4-(4-methylpiperazin-1-yl)cyclohepta-1,3,6-trien-1-yl]ethanol?
The canonical SMILES for 1-[3,6-difluoro-4-(4-methylpiperazin-1-yl)cyclohepta-1,3,6-trien-1-yl]ethanol is CC(O)C1=CC(F)=C(N2CCN(C)CC2)CC(F)=C1.
What is the InChIKey of 1-[3,6-difluoro-4-(4-methylpiperazin-1-yl)cyclohepta-1,3,6-trien-1-yl]ethanol?
The InChIKey is RPNACDICWOXIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O/c1-10(19)11-7-12(15)9-14(13(16)8-11)18-5-3-17(2)4-6-18/h7-8,10,19H,3-6,9H2,1-2H3.
What are the key properties of 1-[3,6-difluoro-4-(4-methylpiperazin-1-yl)cyclohepta-1,3,6-trien-1-yl]ethanol?
1-[3,6-difluoro-4-(4-methylpiperazin-1-yl)cyclohepta-1,3,6-trien-1-yl]ethanol has a molecular weight of 270.32 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,6-difluoro-4-(4-methylpiperazin-1-yl)cyclohepta-1,3,6-trien-1-yl]ethanol is sourced from PubChem (CID 139566288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).