1-[2-fluoro-4-methyl-7-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine

C16H22F4N2 — CID 146247321

IUPAC1-[2-fluoro-4-methyl-7-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine
SMILESCC1=CC(F)=C(N2CCC(N(C)C)CC2)C(C(F)(F)F)=CC1
InChIInChI=1S/C16H22F4N2/c1-11-4-5-13(16(18,19)20)15(14(17)10-11)22-8-6-12(7-9-22)21(2)3/h5,10,12H,4,6-9H2,1-3H3
InChIKeyNPAZHPRDXUETCF-UHFFFAOYSA-N
MW318.36 g/mol
LogP4.03
Rot. Bonds2

About 1-[2-fluoro-4-methyl-7-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine

1-[2-fluoro-4-methyl-7-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine (PubChem CID 146247321) has the molecular formula C16H22F4N2 and a molecular weight of 318.36 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-7-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-7-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine
PubChem CID146247321
Molecular FormulaC16H22F4N2
Molecular Weight318.36 g/mol
Exact Mass318.17
IUPAC Name1-[2-fluoro-4-methyl-7-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine
SMILESCC1=CC(F)=C(N2CCC(N(C)C)CC2)C(C(F)(F)F)=CC1
InChIInChI=1S/C16H22F4N2/c1-11-4-5-13(16(18,19)20)15(14(17)10-11)22-8-6-12(7-9-22)21(2)3/h5,10,12H,4,6-9H2,1-3H3
InChIKeyNPAZHPRDXUETCF-UHFFFAOYSA-N
XLogP4.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-7-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[2-fluoro-4-methyl-7-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine (CID 146247321) is 1-[2-fluoro-4-methyl-7-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[2-fluoro-4-methyl-7-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[2-fluoro-4-methyl-7-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine is CC1=CC(F)=C(N2CCC(N(C)C)CC2)C(C(F)(F)F)=CC1.
What is the InChIKey of 1-[2-fluoro-4-methyl-7-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is NPAZHPRDXUETCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4N2/c1-11-4-5-13(16(18,19)20)15(14(17)10-11)22-8-6-12(7-9-22)21(2)3/h5,10,12H,4,6-9H2,1-3H3.
What are the key properties of 1-[2-fluoro-4-methyl-7-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine?
1-[2-fluoro-4-methyl-7-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 318.36 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-7-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 146247321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).