1-[2,2-difluoro-2-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethyl]-N-methylpiperidin-4-amine

C16H23F3N2 — CID 143312039

IUPAC1-[2,2-difluoro-2-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethyl]-N-methylpiperidin-4-amine
SMILESCNC1CCN(CC(F)(F)C2=CCC=C(F)C(C)=C2)CC1
InChIInChI=1S/C16H23F3N2/c1-12-10-13(4-3-5-15(12)17)16(18,19)11-21-8-6-14(20-2)7-9-21/h4-5,10,14,20H,3,6-9,11H2,1-2H3
InChIKeyYCSTUXPGHDWICO-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.44
Rot. Bonds4

About 1-[2,2-difluoro-2-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethyl]-N-methylpiperidin-4-amine

1-[2,2-difluoro-2-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethyl]-N-methylpiperidin-4-amine (PubChem CID 143312039) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 1-[2,2-difluoro-2-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethyl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[2,2-difluoro-2-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethyl]-N-methylpiperidin-4-amine
PubChem CID143312039
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name1-[2,2-difluoro-2-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethyl]-N-methylpiperidin-4-amine
SMILESCNC1CCN(CC(F)(F)C2=CCC=C(F)C(C)=C2)CC1
InChIInChI=1S/C16H23F3N2/c1-12-10-13(4-3-5-15(12)17)16(18,19)11-21-8-6-14(20-2)7-9-21/h4-5,10,14,20H,3,6-9,11H2,1-2H3
InChIKeyYCSTUXPGHDWICO-UHFFFAOYSA-N
XLogP3.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-2-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethyl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-[2,2-difluoro-2-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethyl]-N-methylpiperidin-4-amine (CID 143312039) is 1-[2,2-difluoro-2-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethyl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-[2,2-difluoro-2-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethyl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-[2,2-difluoro-2-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethyl]-N-methylpiperidin-4-amine is CNC1CCN(CC(F)(F)C2=CCC=C(F)C(C)=C2)CC1.
What is the InChIKey of 1-[2,2-difluoro-2-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethyl]-N-methylpiperidin-4-amine?
The InChIKey is YCSTUXPGHDWICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-12-10-13(4-3-5-15(12)17)16(18,19)11-21-8-6-14(20-2)7-9-21/h4-5,10,14,20H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[2,2-difluoro-2-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethyl]-N-methylpiperidin-4-amine?
1-[2,2-difluoro-2-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethyl]-N-methylpiperidin-4-amine has a molecular weight of 300.37 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-2-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethyl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 143312039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).