(3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

C14H15ClF6N2O — CID 171180378

IUPAC(3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESOCC(F)(F)[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C14H15ClF6N2O/c15-10-6-8(14(19,20)21)5-9(11(10)16)12(13(17,18)7-24)23-3-1-22-2-4-23/h5-6,12,22,24H,1-4,7H2/t12-/m1/s1
InChIKeyLOSOOSZDHUZHKM-GFCCVEGCSA-N
MW376.73 g/mol
LogP3.07
Rot. Bonds4

About (3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

(3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (PubChem CID 171180378) has the molecular formula C14H15ClF6N2O and a molecular weight of 376.73 g/mol. Its IUPAC name is (3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
PubChem CID171180378
Molecular FormulaC14H15ClF6N2O
Molecular Weight376.73 g/mol
Exact Mass376.08
IUPAC Name(3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESOCC(F)(F)[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C14H15ClF6N2O/c15-10-6-8(14(19,20)21)5-9(11(10)16)12(13(17,18)7-24)23-3-1-22-2-4-23/h5-6,12,22,24H,1-4,7H2/t12-/m1/s1
InChIKeyLOSOOSZDHUZHKM-GFCCVEGCSA-N
XLogP3.07
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.73
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol with MolForge

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Related Compounds

(3R)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180577
(2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol
CID 171174689
(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174691
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182017
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
CID 171292565
(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171174948
(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179488
1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171279941
(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178966
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171279937
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302886
1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropyl]piperazine
CID 171177046

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (CID 171180378) is (3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is OCC(F)(F)[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1.
What is the InChIKey of (3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The InChIKey is LOSOOSZDHUZHKM-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15ClF6N2O/c15-10-6-8(14(19,20)21)5-9(11(10)16)12(13(17,18)7-24)23-3-1-22-2-4-23/h5-6,12,22,24H,1-4,7H2/t12-/m1/s1.
What are the key properties of (3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
(3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol has a molecular weight of 376.73 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171180378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).