1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine

C14H17F3N2 — CID 171277670

IUPAC1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine
SMILESFc1ccc(F)c([C@H](C2CC2)N2CCNCC2)c1F
InChIInChI=1S/C14H17F3N2/c15-10-3-4-11(16)13(17)12(10)14(9-1-2-9)19-7-5-18-6-8-19/h3-4,9,14,18H,1-2,5-8H2/t14-/m0/s1
InChIKeyVBQRSCZXLGLSPG-AWEZNQCLSA-N
MW270.30 g/mol
LogP2.46
Rot. Bonds3

About 1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine

1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine (PubChem CID 171277670) has the molecular formula C14H17F3N2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine
PubChem CID171277670
Molecular FormulaC14H17F3N2
Molecular Weight270.30 g/mol
Exact Mass270.13
IUPAC Name1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine
SMILESFc1ccc(F)c([C@H](C2CC2)N2CCNCC2)c1F
InChIInChI=1S/C14H17F3N2/c15-10-3-4-11(16)13(17)12(10)14(9-1-2-9)19-7-5-18-6-8-19/h3-4,9,14,18H,1-2,5-8H2/t14-/m0/s1
InChIKeyVBQRSCZXLGLSPG-AWEZNQCLSA-N
XLogP2.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(R)-cyclopentyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171170017
1-[(S)-cyclohexyl-(2,3,6-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171164678
1-[(S)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171166678
1-[(R)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171171848
1-[(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171176169
1-[(S)-(3-bromo-2,6-difluorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171277699
1-[(R)-cyclohexyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;dihydrochloride
CID 171293020
1-[(R)-(3-chloro-2,6-difluorophenyl)-cyclohexylmethyl]piperazine
CID 171171500
1-[(R)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171176993
1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171180317
1-[(R)-cyclopropyl-(2,3,4-trifluorophenyl)methyl]piperazine;dihydrochloride
CID 171290613
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol
CID 171298409

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine?
The IUPAC name of 1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine (CID 171277670) is 1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine?
The canonical SMILES for 1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine is Fc1ccc(F)c([C@H](C2CC2)N2CCNCC2)c1F.
What is the InChIKey of 1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine?
The InChIKey is VBQRSCZXLGLSPG-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17F3N2/c15-10-3-4-11(16)13(17)12(10)14(9-1-2-9)19-7-5-18-6-8-19/h3-4,9,14,18H,1-2,5-8H2/t14-/m0/s1.
What are the key properties of 1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine?
1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine has a molecular weight of 270.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopropyl-(2,3,6-trifluorophenyl)methyl]piperazine is sourced from PubChem (CID 171277670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).