1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine

C17H22ClF3N2O — CID 171296165

IUPAC1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
SMILESFC(F)(F)c1cc(Cl)cc([C@@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C17H22ClF3N2O/c18-15-10-13(9-14(11-15)17(19,20)21)16(12-1-7-24-8-2-12)23-5-3-22-4-6-23/h9-12,16,22H,1-8H2/t16-/m1/s1
InChIKeyXLIOUHDFXZVYIY-MRXNPFEDSA-N
MW362.82 g/mol
LogP3.73
Rot. Bonds3

About 1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine

1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine (PubChem CID 171296165) has the molecular formula C17H22ClF3N2O and a molecular weight of 362.82 g/mol. Its IUPAC name is 1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
PubChem CID171296165
Molecular FormulaC17H22ClF3N2O
Molecular Weight362.82 g/mol
Exact Mass362.14
IUPAC Name1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
SMILESFC(F)(F)c1cc(Cl)cc([C@@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C17H22ClF3N2O/c18-15-10-13(9-14(11-15)17(19,20)21)16(12-1-7-24-8-2-12)23-5-3-22-4-6-23/h9-12,16,22H,1-8H2/t16-/m1/s1
InChIKeyXLIOUHDFXZVYIY-MRXNPFEDSA-N
XLogP3.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171283543
1-[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 171291306
1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride
CID 171162869
1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171167520
1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171292729
1-[(S)-(3-chloro-5-fluorophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171277324
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
1-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182810
1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171275464
1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine
CID 171289452
1-[(R)-(3-chloro-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171289950
1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171289453

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine?
The IUPAC name of 1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine (CID 171296165) is 1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine is FC(F)(F)c1cc(Cl)cc([C@@H](C2CCOCC2)N2CCNCC2)c1.
What is the InChIKey of 1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine?
The InChIKey is XLIOUHDFXZVYIY-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22ClF3N2O/c18-15-10-13(9-14(11-15)17(19,20)21)16(12-1-7-24-8-2-12)23-5-3-22-4-6-23/h9-12,16,22H,1-8H2/t16-/m1/s1.
What are the key properties of 1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine?
1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine has a molecular weight of 362.82 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[3-chloro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine is sourced from PubChem (CID 171296165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).