1-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine

C11H16F3N3 — CID 171294498

IUPAC1-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine
SMILESCn1cccc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C11H16F3N3/c1-16-6-2-3-9(16)10(11(12,13)14)17-7-4-15-5-8-17/h2-3,6,10,15H,4-5,7-8H2,1H3/t10-/m0/s1
InChIKeyOIANLPFUMNSDFC-JTQLQIEISA-N
MW247.26 g/mol
LogP1.53
Rot. Bonds2

About 1-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine

1-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine (PubChem CID 171294498) has the molecular formula C11H16F3N3 and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine
PubChem CID171294498
Molecular FormulaC11H16F3N3
Molecular Weight247.26 g/mol
Exact Mass247.13
IUPAC Name1-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine
SMILESCn1cccc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C11H16F3N3/c1-16-6-2-3-9(16)10(11(12,13)14)17-7-4-15-5-8-17/h2-3,6,10,15H,4-5,7-8H2,1H3/t10-/m0/s1
InChIKeyOIANLPFUMNSDFC-JTQLQIEISA-N
XLogP1.53
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride
CID 171281879
1-[(1S)-2,2-dimethyl-1-(1-methylpyrrol-2-yl)propyl]piperazine;dihydrochloride
CID 171281897
1-[(1R)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine;dihydrochloride
CID 171281880
1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171280306
1-[(1S)-2,2,2-trifluoro-1-(furan-2-yl)ethyl]piperazine
CID 131475959
1-[(1S)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]piperazine
CID 171177599
1-[(1R)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178275
1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171174920
1-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180957
1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine
CID 171176906
1-[(1R)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine;hydrochloride
CID 171180299
1-[(1R)-2,2,2-trifluoro-1-(4-methylnaphthalen-1-yl)ethyl]piperazine
CID 171180294

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine?
The IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine (CID 171294498) is 1-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine.
What is the SMILES notation for 1-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine?
The canonical SMILES for 1-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine is Cn1cccc1[C@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 1-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine?
The InChIKey is OIANLPFUMNSDFC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16F3N3/c1-16-6-2-3-9(16)10(11(12,13)14)17-7-4-15-5-8-17/h2-3,6,10,15H,4-5,7-8H2,1H3/t10-/m0/s1.
What are the key properties of 1-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine?
1-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine has a molecular weight of 247.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]piperazine is sourced from PubChem (CID 171294498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).