1-[(S)-cyclopentyl-[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine

C17H22F4N2 — CID 171167021

IUPAC1-[(S)-cyclopentyl-[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFc1cccc([C@H](C2CCCC2)N2CCNCC2)c1C(F)(F)F
InChIInChI=1S/C17H22F4N2/c18-14-7-3-6-13(15(14)17(19,20)21)16(12-4-1-2-5-12)23-10-8-22-9-11-23/h3,6-7,12,16,22H,1-2,4-5,8-11H2/t16-/m0/s1
InChIKeyKVHZOSZDDFDLIH-INIZCTEOSA-N
MW330.37 g/mol
LogP3.98
Rot. Bonds3

About 1-[(S)-cyclopentyl-[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine

1-[(S)-cyclopentyl-[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 171167021) has the molecular formula C17H22F4N2 and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-[(S)-cyclopentyl-[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-cyclopentyl-[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID171167021
Molecular FormulaC17H22F4N2
Molecular Weight330.37 g/mol
Exact Mass330.17
IUPAC Name1-[(S)-cyclopentyl-[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFc1cccc([C@H](C2CCCC2)N2CCNCC2)c1C(F)(F)F
InChIInChI=1S/C17H22F4N2/c18-14-7-3-6-13(15(14)17(19,20)21)16(12-4-1-2-5-12)23-10-8-22-9-11-23/h3,6-7,12,16,22H,1-2,4-5,8-11H2/t16-/m0/s1
InChIKeyKVHZOSZDDFDLIH-INIZCTEOSA-N
XLogP3.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(R)-cyclopentyl-[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171172374
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171168242
1-[(R)-cyclobutyl-(2,3-difluorophenyl)methyl]piperazine;hydrochloride
CID 171175923
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171175032
1-[(1R)-2-cyclopropyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171172358
1-[(R)-cyclopentyl-(3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 171168899
1-[(R)-cyclopropyl-(2,3-difluorophenyl)methyl]piperazine
CID 171289598
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol;hydrochloride
CID 171175033
1-[(S)-cyclopentyl-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 171166055
1-[(S)-cyclobutyl-(2,6-difluorophenyl)methyl]piperazine
CID 171179290
1-[(S)-cyclohexyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171165291
1-[(R)-cyclopentyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171291687

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopentyl-[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[(S)-cyclopentyl-[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine (CID 171167021) is 1-[(S)-cyclopentyl-[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(S)-cyclopentyl-[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(S)-cyclopentyl-[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine is Fc1cccc([C@H](C2CCCC2)N2CCNCC2)c1C(F)(F)F.
What is the InChIKey of 1-[(S)-cyclopentyl-[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is KVHZOSZDDFDLIH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22F4N2/c18-14-7-3-6-13(15(14)17(19,20)21)16(12-4-1-2-5-12)23-10-8-22-9-11-23/h3,6-7,12,16,22H,1-2,4-5,8-11H2/t16-/m0/s1.
What are the key properties of 1-[(S)-cyclopentyl-[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine?
1-[(S)-cyclopentyl-[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 330.37 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopentyl-[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 171167021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).