1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid

C16H21ClF4N2O4 — CID 138678419

IUPAC1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
SMILESNC1CCN(CC(O)COc2ccc(Cl)c(F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20ClFN2O2.C2HF3O2/c15-13-2-1-12(7-14(13)16)20-9-11(19)8-18-5-3-10(17)4-6-18;3-2(4,5)1(6)7/h1-2,7,10-11,19H,3-6,8-9,17H2;(H,6,7)
InChIKeySEQVXINMNKMUJX-UHFFFAOYSA-N
MW416.80 g/mol
LogP2.28
Rot. Bonds5

About 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid

1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 138678419) has the molecular formula C16H21ClF4N2O4 and a molecular weight of 416.80 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID138678419
Molecular FormulaC16H21ClF4N2O4
Molecular Weight416.80 g/mol
Exact Mass416.11
IUPAC Name1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
SMILESNC1CCN(CC(O)COc2ccc(Cl)c(F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20ClFN2O2.C2HF3O2/c15-13-2-1-12(7-14(13)16)20-9-11(19)8-18-5-3-10(17)4-6-18;3-2(4,5)1(6)7/h1-2,7,10-11,19H,3-6,8-9,17H2;(H,6,7)
InChIKeySEQVXINMNKMUJX-UHFFFAOYSA-N
XLogP2.28
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.80
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(4-Chlorophenoxy)-3-(2,6-dimethyl-1-piperidinyl)-2-propanol
CID 2853529
Ethyl 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanoate
CID 15569837
2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide
CID 146457718
2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide
CID 146457721
2-(4-chloro-3-fluorophenoxy)-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]acetamide
CID 146457990
1-(4-Aminopiperidin-1-yl)-3-(3,4-difluorophenoxy)propan-2-ol
CID 19369456
(2R)-1-amino-3-[4-(4-chloro-3-fluorophenoxy)piperidin-1-yl]propan-2-ol
CID 59296037
(2R,4S)-4-(4-chlorophenoxy)-2-methylpyrrolidine;2,2,2-trifluoroacetic acid
CID 69736423
1-Amino-3-[4-(4-chloro-3-fluorophenoxy)piperidin-1-yl]propan-2-ol
CID 69851616
1-(4-Fluorophenoxy)-3-piperazin-1-ylpropan-2-ol;2,2,2-trifluoroacetic acid
CID 70196595
1-(4-Chloro-3-fluorophenoxy)-3-piperazin-1-ylpropan-2-ol
CID 82716489
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 89480903

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid (CID 138678419) is 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid is NC1CCN(CC(O)COc2ccc(Cl)c(F)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is SEQVXINMNKMUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2.C2HF3O2/c15-13-2-1-12(7-14(13)16)20-9-11(19)8-18-5-3-10(17)4-6-18;3-2(4,5)1(6)7/h1-2,7,10-11,19H,3-6,8-9,17H2;(H,6,7).
What are the key properties of 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid?
1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 416.80 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138678419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).