3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydrobromide

C14H19BrF4N2O2 — CID 3051844

IUPAC3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydrobromide
SMILESBr.OCC(O)CN1CCN(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H18F4N2O2.BrH/c15-13-2-1-10(7-12(13)14(16,17)18)20-5-3-19(4-6-20)8-11(22)9-21;/h1-2,7,11,21-22H,3-6,8-9H2;1H
InChIKeyOSHLWKGKTBBTIA-UHFFFAOYSA-N
MW403.21 g/mol
LogP1.90
Rot. Bonds4

About 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydrobromide

3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydrobromide (PubChem CID 3051844) has the molecular formula C14H19BrF4N2O2 and a molecular weight of 403.21 g/mol. Its IUPAC name is 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydrobromide.

Molecular Properties

Compound Name3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydrobromide
PubChem CID3051844
Molecular FormulaC14H19BrF4N2O2
Molecular Weight403.21 g/mol
Exact Mass402.06
IUPAC Name3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydrobromide
SMILESBr.OCC(O)CN1CCN(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H18F4N2O2.BrH/c15-13-2-1-10(7-12(13)14(16,17)18)20-5-3-19(4-6-20)8-11(22)9-21;/h1-2,7,11,21-22H,3-6,8-9H2;1H
InChIKeyOSHLWKGKTBBTIA-UHFFFAOYSA-N
XLogP1.90
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.21
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydrobromide?
The IUPAC name of 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydrobromide (CID 3051844) is 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydrobromide.
What is the SMILES notation for 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydrobromide?
The canonical SMILES for 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydrobromide is Br.OCC(O)CN1CCN(c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydrobromide?
The InChIKey is OSHLWKGKTBBTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4N2O2.BrH/c15-13-2-1-10(7-12(13)14(16,17)18)20-5-3-19(4-6-20)8-11(22)9-21;/h1-2,7,11,21-22H,3-6,8-9H2;1H.
What are the key properties of 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydrobromide?
3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydrobromide has a molecular weight of 403.21 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydrobromide is sourced from PubChem (CID 3051844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).