(2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol

C13H15ClF4N2O — CID 171174689

IUPAC(2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol
SMILESOC[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C13H15ClF4N2O/c14-10-6-8(13(16,17)18)5-9(12(10)15)11(7-21)20-3-1-19-2-4-20/h5-6,11,19,21H,1-4,7H2/t11-/m0/s1
InChIKeyIUDUFHPWGSDEMU-NSHDSACASA-N
MW326.72 g/mol
LogP2.44
Rot. Bonds3

About (2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol

(2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol (PubChem CID 171174689) has the molecular formula C13H15ClF4N2O and a molecular weight of 326.72 g/mol. Its IUPAC name is (2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol.

Molecular Properties

Compound Name(2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol
PubChem CID171174689
Molecular FormulaC13H15ClF4N2O
Molecular Weight326.72 g/mol
Exact Mass326.08
IUPAC Name(2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol
SMILESOC[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C13H15ClF4N2O/c14-10-6-8(13(16,17)18)5-9(12(10)15)11(7-21)20-3-1-19-2-4-20/h5-6,11,19,21H,1-4,7H2/t11-/m0/s1
InChIKeyIUDUFHPWGSDEMU-NSHDSACASA-N
XLogP2.44
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.72
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
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
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride
CID 171279938
(3R)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171180378
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171279959
1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171279941
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]prop-2-enyl]piperazine
CID 171166065
1-[(R)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine
CID 171292567

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol?
The IUPAC name of (2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol (CID 171174689) is (2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol.
What is the SMILES notation for (2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol?
The canonical SMILES for (2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol is OC[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1.
What is the InChIKey of (2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol?
The InChIKey is IUDUFHPWGSDEMU-NSHDSACASA-N. The full InChI is InChI=1S/C13H15ClF4N2O/c14-10-6-8(13(16,17)18)5-9(12(10)15)11(7-21)20-3-1-19-2-4-20/h5-6,11,19,21H,1-4,7H2/t11-/m0/s1.
What are the key properties of (2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol?
(2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol has a molecular weight of 326.72 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol is sourced from PubChem (CID 171174689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).