(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol

C14H17ClF4N2O — CID 171173862

IUPAC(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
SMILESOCC[C@H](c1c(C(F)(F)F)ccc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C14H17ClF4N2O/c15-10-2-1-9(14(17,18)19)12(13(10)16)11(3-8-22)21-6-4-20-5-7-21/h1-2,11,20,22H,3-8H2/t11-/m1/s1
InChIKeyKFTLJSDSLMJIES-LLVKDONJSA-N
MW340.75 g/mol
LogP2.83
Rot. Bonds4

About (3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol

(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol (PubChem CID 171173862) has the molecular formula C14H17ClF4N2O and a molecular weight of 340.75 g/mol. Its IUPAC name is (3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
PubChem CID171173862
Molecular FormulaC14H17ClF4N2O
Molecular Weight340.75 g/mol
Exact Mass340.10
IUPAC Name(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
SMILESOCC[C@H](c1c(C(F)(F)F)ccc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C14H17ClF4N2O/c15-10-2-1-9(14(17,18)19)12(13(10)16)11(3-8-22)21-6-4-20-5-7-21/h1-2,11,20,22H,3-8H2/t11-/m1/s1
InChIKeyKFTLJSDSLMJIES-LLVKDONJSA-N
XLogP2.83
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butyl]piperazine
CID 171166242
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302888
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308030
(3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174588
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171510
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171292605
(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171180432
(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180433
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173820
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174033
(3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180437
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171292589

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol (CID 171173862) is (3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol is OCC[C@H](c1c(C(F)(F)F)ccc(Cl)c1F)N1CCNCC1.
What is the InChIKey of (3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol?
The InChIKey is KFTLJSDSLMJIES-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17ClF4N2O/c15-10-2-1-9(14(17,18)19)12(13(10)16)11(3-8-22)21-6-4-20-5-7-21/h1-2,11,20,22H,3-8H2/t11-/m1/s1.
What are the key properties of (3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol?
(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol has a molecular weight of 340.75 g/mol, XLogP of 2.83, 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-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171173862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).