(2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane

C21H29F2N3O2 — CID 143892719

IUPAC(2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane
SMILESCC.Nc1ccc(OC[C@@H](O)CN2CCN(c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C19H23F2N3O2.C2H6/c20-18-6-3-15(11-19(18)21)24-9-7-23(8-10-24)12-16(25)13-26-17-4-1-14(22)2-5-17;1-2/h1-6,11,16,25H,7-10,12-13,22H2;1-2H3/t16-;/m0./s1
InChIKeyBEHVFXQPCQDJPX-NTISSMGPSA-N
MW393.48 g/mol
LogP3.14
Rot. Bonds6

About (2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane

(2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane (PubChem CID 143892719) has the molecular formula C21H29F2N3O2 and a molecular weight of 393.48 g/mol. Its IUPAC name is (2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane.

Molecular Properties

Compound Name(2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane
PubChem CID143892719
Molecular FormulaC21H29F2N3O2
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name(2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane
SMILESCC.Nc1ccc(OC[C@@H](O)CN2CCN(c3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C19H23F2N3O2.C2H6/c20-18-6-3-15(11-19(18)21)24-9-7-23(8-10-24)12-16(25)13-26-17-4-1-14(22)2-5-17;1-2/h1-6,11,16,25H,7-10,12-13,22H2;1-2H3/t16-;/m0./s1
InChIKeyBEHVFXQPCQDJPX-NTISSMGPSA-N
XLogP3.14
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 67025968
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715
1-(4-aminophenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 43364508
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 16645513
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549
1-(4-aminophenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 43575187
(2S)-1-(4-bromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 34066082
(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 92856434
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549917

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane?
The IUPAC name of (2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane (CID 143892719) is (2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane.
What is the SMILES notation for (2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane?
The canonical SMILES for (2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane is CC.Nc1ccc(OC[C@@H](O)CN2CCN(c3ccc(F)c(F)c3)CC2)cc1.
What is the InChIKey of (2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane?
The InChIKey is BEHVFXQPCQDJPX-NTISSMGPSA-N. The full InChI is InChI=1S/C19H23F2N3O2.C2H6/c20-18-6-3-15(11-19(18)21)24-9-7-23(8-10-24)12-16(25)13-26-17-4-1-14(22)2-5-17;1-2/h1-6,11,16,25H,7-10,12-13,22H2;1-2H3/t16-;/m0./s1.
What are the key properties of (2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane?
(2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane has a molecular weight of 393.48 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane is sourced from PubChem (CID 143892719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).