1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine

C17H22F4N2O — CID 171292729

IUPAC1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
SMILESFc1cc([C@@H](C2CCOCC2)N2CCNCC2)ccc1C(F)(F)F
InChIInChI=1S/C17H22F4N2O/c18-15-11-13(1-2-14(15)17(19,20)21)16(12-3-9-24-10-4-12)23-7-5-22-6-8-23/h1-2,11-12,16,22H,3-10H2/t16-/m1/s1
InChIKeyLBZHDIRMGXVDPX-MRXNPFEDSA-N
MW346.37 g/mol
LogP3.22
Rot. Bonds3

About 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine

1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine (PubChem CID 171292729) has the molecular formula C17H22F4N2O and a molecular weight of 346.37 g/mol. Its IUPAC name is 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
PubChem CID171292729
Molecular FormulaC17H22F4N2O
Molecular Weight346.37 g/mol
Exact Mass346.17
IUPAC Name1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
SMILESFc1cc([C@@H](C2CCOCC2)N2CCNCC2)ccc1C(F)(F)F
InChIInChI=1S/C17H22F4N2O/c18-15-11-13(1-2-14(15)17(19,20)21)16(12-3-9-24-10-4-12)23-7-5-22-6-8-23/h1-2,11-12,16,22H,3-10H2/t16-/m1/s1
InChIKeyLBZHDIRMGXVDPX-MRXNPFEDSA-N
XLogP3.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-cyclopentyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171171716
1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171280105
1-[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 171291306
1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171275464
1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171279258
1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279633
1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171297107
1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171284104
1-[(S)-cyclopentyl-(3,4-difluorophenyl)methyl]piperazine
CID 95483787
1-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]piperazine
CID 95471659
(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
CID 171249564
1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171296165

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine?
The IUPAC name of 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine (CID 171292729) is 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine is Fc1cc([C@@H](C2CCOCC2)N2CCNCC2)ccc1C(F)(F)F.
What is the InChIKey of 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine?
The InChIKey is LBZHDIRMGXVDPX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22F4N2O/c18-15-11-13(1-2-14(15)17(19,20)21)16(12-3-9-24-10-4-12)23-7-5-22-6-8-23/h1-2,11-12,16,22H,3-10H2/t16-/m1/s1.
What are the key properties of 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine?
1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine has a molecular weight of 346.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine is sourced from PubChem (CID 171292729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).