(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

C13H17Br2F2N3O — CID 171190431

IUPAC(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESNc1c(Br)cc(Br)cc1[C@@H](N1CCNCC1)C(F)(F)CO
InChIInChI=1S/C13H17Br2F2N3O/c14-8-5-9(11(18)10(15)6-8)12(13(16,17)7-21)20-3-1-19-2-4-20/h5-6,12,19,21H,1-4,7,18H2/t12-/m1/s1
InChIKeyFJTRLKZYUTWFQK-GFCCVEGCSA-N
MW429.10 g/mol
LogP2.37
Rot. Bonds4

About (3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (PubChem CID 171190431) has the molecular formula C13H17Br2F2N3O and a molecular weight of 429.10 g/mol. Its IUPAC name is (3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
PubChem CID171190431
Molecular FormulaC13H17Br2F2N3O
Molecular Weight429.10 g/mol
Exact Mass426.97
IUPAC Name(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESNc1c(Br)cc(Br)cc1[C@@H](N1CCNCC1)C(F)(F)CO
InChIInChI=1S/C13H17Br2F2N3O/c14-8-5-9(11(18)10(15)6-8)12(13(16,17)7-21)20-3-1-19-2-4-20/h5-6,12,19,21H,1-4,7,18H2/t12-/m1/s1
InChIKeyFJTRLKZYUTWFQK-GFCCVEGCSA-N
XLogP2.37
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.10
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190435
(3R)-3-(4-bromo-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178529
(3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175674
5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171179443
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride
CID 171303349
2,4-dibromo-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]aniline;dihydrochloride
CID 171302387
(3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175826
2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171175218
(3R)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179233
(3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropan-1-ol
CID 171246073
2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171178252
(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178966

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (CID 171190431) is (3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is Nc1c(Br)cc(Br)cc1[C@@H](N1CCNCC1)C(F)(F)CO.
What is the InChIKey of (3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The InChIKey is FJTRLKZYUTWFQK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17Br2F2N3O/c14-8-5-9(11(18)10(15)6-8)12(13(16,17)7-21)20-3-1-19-2-4-20/h5-6,12,19,21H,1-4,7,18H2/t12-/m1/s1.
What are the key properties of (3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol has a molecular weight of 429.10 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171190431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).