1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride

C14H21Cl2F3N2O — CID 171296986

IUPAC1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
SMILESCOc1cc(C(F)(F)F)ccc1[C@@H](C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19F3N2O.2ClH/c1-10(19-7-5-18-6-8-19)12-4-3-11(14(15,16)17)9-13(12)20-2;;/h3-4,9-10,18H,5-8H2,1-2H3;2*1H/t10-;;/m1../s1
InChIKeyOTCPDUJRNILOGV-YQFADDPSSA-N
MW361.24 g/mol
LogP3.52
Rot. Bonds3

About 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride

1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride (PubChem CID 171296986) has the molecular formula C14H21Cl2F3N2O and a molecular weight of 361.24 g/mol. Its IUPAC name is 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
PubChem CID171296986
Molecular FormulaC14H21Cl2F3N2O
Molecular Weight361.24 g/mol
Exact Mass360.10
IUPAC Name1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
SMILESCOc1cc(C(F)(F)F)ccc1[C@@H](C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19F3N2O.2ClH/c1-10(19-7-5-18-6-8-19)12-4-3-11(14(15,16)17)9-13(12)20-2;;/h3-4,9-10,18H,5-8H2,1-2H3;2*1H/t10-;;/m1../s1
InChIKeyOTCPDUJRNILOGV-YQFADDPSSA-N
XLogP3.52
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171297006
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165372
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171166814
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171170551
1-[(R)-cyclopropyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171296994
1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171181597
1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine
CID 171181578
1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171167987
1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171284372
1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171181596
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171292767
1-[(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine
CID 171167327

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride (CID 171296986) is 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride is COc1cc(C(F)(F)F)ccc1[C@@H](C)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
The InChIKey is OTCPDUJRNILOGV-YQFADDPSSA-N. The full InChI is InChI=1S/C14H19F3N2O.2ClH/c1-10(19-7-5-18-6-8-19)12-4-3-11(14(15,16)17)9-13(12)20-2;;/h3-4,9-10,18H,5-8H2,1-2H3;2*1H/t10-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride?
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride has a molecular weight of 361.24 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171296986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).