1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C16H19F5N2O2 — CID 66773348

IUPAC1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCN(C/C=C/c2cc(F)ccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18F2N2.C2HF3O2/c15-12-3-4-14(16)11(10-12)2-1-7-18-8-5-13(17)6-9-18;3-2(4,5)1(6)7/h1-4,10,13H,5-9,17H2;(H,6,7)/b2-1+;
InChIKeyIBVIVAKDSOVAAG-TYYBGVCCSA-N
MW366.33 g/mol
LogP3.03
Rot. Bonds3

About 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 66773348) has the molecular formula C16H19F5N2O2 and a molecular weight of 366.33 g/mol. Its IUPAC name is 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID66773348
Molecular FormulaC16H19F5N2O2
Molecular Weight366.33 g/mol
Exact Mass366.14
IUPAC Name1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCN(C/C=C/c2cc(F)ccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18F2N2.C2HF3O2/c15-12-3-4-14(16)11(10-12)2-1-7-18-8-5-13(17)6-9-18;3-2(4,5)1(6)7/h1-4,10,13H,5-9,17H2;(H,6,7)/b2-1+;
InChIKeyIBVIVAKDSOVAAG-TYYBGVCCSA-N
XLogP3.03
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 66773348) is 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is NC1CCN(C/C=C/c2cc(F)ccc2F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IBVIVAKDSOVAAG-TYYBGVCCSA-N. The full InChI is InChI=1S/C14H18F2N2.C2HF3O2/c15-12-3-4-14(16)11(10-12)2-1-7-18-8-5-13(17)6-9-18;3-2(4,5)1(6)7/h1-4,10,13H,5-9,17H2;(H,6,7)/b2-1+;.
What are the key properties of 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 366.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66773348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).