4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine

C18H27FN2 — CID 142816354

IUPAC4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine
SMILESC=C(CCN1CCC(/C=C/C2=C(F)C=CCC2)CC1)NC
InChIInChI=1S/C18H27FN2/c1-15(20-2)9-12-21-13-10-16(11-14-21)7-8-17-5-3-4-6-18(17)19/h4,6-8,16,20H,1,3,5,9-14H2,2H3/b8-7+
InChIKeyXPUWTDURGMUBIV-BQYQJAHWSA-N
MW290.43 g/mol
LogP3.95
Rot. Bonds6

About 4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine

4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine (PubChem CID 142816354) has the molecular formula C18H27FN2 and a molecular weight of 290.43 g/mol. Its IUPAC name is 4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine.

Molecular Properties

Compound Name4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine
PubChem CID142816354
Molecular FormulaC18H27FN2
Molecular Weight290.43 g/mol
Exact Mass290.22
IUPAC Name4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine
SMILESC=C(CCN1CCC(/C=C/C2=C(F)C=CCC2)CC1)NC
InChIInChI=1S/C18H27FN2/c1-15(20-2)9-12-21-13-10-16(11-14-21)7-8-17-5-3-4-6-18(17)19/h4,6-8,16,20H,1,3,5,9-14H2,2H3/b8-7+
InChIKeyXPUWTDURGMUBIV-BQYQJAHWSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine?
The IUPAC name of 4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine (CID 142816354) is 4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine.
What is the SMILES notation for 4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine?
The canonical SMILES for 4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine is C=C(CCN1CCC(/C=C/C2=C(F)C=CCC2)CC1)NC.
What is the InChIKey of 4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine?
The InChIKey is XPUWTDURGMUBIV-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H27FN2/c1-15(20-2)9-12-21-13-10-16(11-14-21)7-8-17-5-3-4-6-18(17)19/h4,6-8,16,20H,1,3,5,9-14H2,2H3/b8-7+.
What are the key properties of 4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine?
4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine has a molecular weight of 290.43 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]piperidin-1-yl]-N-methylbut-1-en-2-amine is sourced from PubChem (CID 142816354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).