1-[2-fluoro-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine

C16H22F4N2 — CID 167025322

IUPAC1-[2-fluoro-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine
SMILESCC1=CCC(F)=C(N2CCC(N(C)C)CC2)C(C(F)(F)F)=C1
InChIInChI=1S/C16H22F4N2/c1-11-4-5-14(17)15(13(10-11)16(18,19)20)22-8-6-12(7-9-22)21(2)3/h4,10,12H,5-9H2,1-3H3
InChIKeyDNFWUYASNFDJAW-UHFFFAOYSA-N
MW318.36 g/mol
LogP4.03
Rot. Bonds2

About 1-[2-fluoro-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine

1-[2-fluoro-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine (PubChem CID 167025322) has the molecular formula C16H22F4N2 and a molecular weight of 318.36 g/mol. Its IUPAC name is 1-[2-fluoro-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[2-fluoro-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine
PubChem CID167025322
Molecular FormulaC16H22F4N2
Molecular Weight318.36 g/mol
Exact Mass318.17
IUPAC Name1-[2-fluoro-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine
SMILESCC1=CCC(F)=C(N2CCC(N(C)C)CC2)C(C(F)(F)F)=C1
InChIInChI=1S/C16H22F4N2/c1-11-4-5-14(17)15(13(10-11)16(18,19)20)22-8-6-12(7-9-22)21(2)3/h4,10,12H,5-9H2,1-3H3
InChIKeyDNFWUYASNFDJAW-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

Analyze 1-[2-fluoro-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine with MolForge

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Related Compounds

(2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine
CID 88905164
N,N-dimethyl-1-[3-methyl-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]piperidin-4-amine
CID 135218442
ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-N,1-dimethylpiperidin-4-amine
CID 144962869
1-[(3E,5Z)-7-fluoro-3-(fluoromethyl)-5-methylhepta-1,3,5-trien-2-yl]-N,N-dimethylpiperidin-4-amine
CID 146247180
1-[2-fluoro-4-methyl-7-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine
CID 146247321
1-[2-fluoro-4-methyl-6-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-N,N-dimethylpiperidin-4-amine
CID 146247331
1-[(1Z,3E,5Z)-1-fluoro-5-methyl-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-N,N-dimethylpiperidin-4-amine
CID 146247332
N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N,1-dimethylpiperidin-4-amine
CID 155327615
1-[[1-[(3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrrolidin-3-yl]methyl]piperidine
CID 166834486
1-[(2E,4Z,6E)-8-fluoro-3,5-dimethylocta-2,4,6-trien-2-yl]-N,N-dimethylpiperidin-4-amine
CID 167025554
1-[(2E,4Z)-6-fluoro-4-methyl-2-(trifluoromethyl)hexa-2,4-dienyl]-N,N-dimethylpiperidin-4-amine
CID 167025555
1-[2-fluoro-7-(fluoromethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine
CID 167025713

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[2-fluoro-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine (CID 167025322) is 1-[2-fluoro-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[2-fluoro-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[2-fluoro-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine is CC1=CCC(F)=C(N2CCC(N(C)C)CC2)C(C(F)(F)F)=C1.
What is the InChIKey of 1-[2-fluoro-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is DNFWUYASNFDJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4N2/c1-11-4-5-14(17)15(13(10-11)16(18,19)20)22-8-6-12(7-9-22)21(2)3/h4,10,12H,5-9H2,1-3H3.
What are the key properties of 1-[2-fluoro-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine?
1-[2-fluoro-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-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-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 167025322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).