1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine

C17H22F4N2O2 — CID 171284104

IUPAC1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine
SMILESFc1ccc(OC(F)(F)F)cc1[C@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C17H22F4N2O2/c18-15-2-1-13(25-17(19,20)21)11-14(15)16(12-3-9-24-10-4-12)23-7-5-22-6-8-23/h1-2,11-12,16,22H,3-10H2/t16-/m0/s1
InChIKeyPRTIMUUIKRKUQR-INIZCTEOSA-N
MW362.37 g/mol
LogP3.10
Rot. Bonds4

About 1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine

1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine (PubChem CID 171284104) has the molecular formula C17H22F4N2O2 and a molecular weight of 362.37 g/mol. Its IUPAC name is 1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine
PubChem CID171284104
Molecular FormulaC17H22F4N2O2
Molecular Weight362.37 g/mol
Exact Mass362.16
IUPAC Name1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine
SMILESFc1ccc(OC(F)(F)F)cc1[C@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C17H22F4N2O2/c18-15-2-1-13(25-17(19,20)21)11-14(15)16(12-3-9-24-10-4-12)23-7-5-22-6-8-23/h1-2,11-12,16,22H,3-10H2/t16-/m0/s1
InChIKeyPRTIMUUIKRKUQR-INIZCTEOSA-N
XLogP3.10
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(R)-cyclopropyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296719
1-[(R)-cyclobutyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171178149
1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171284101
1-[(R)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296721
1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171284354
1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171275464
1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine
CID 171296698
1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280476
1-[(R)-[2-fluoro-5-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296726
1-[(R)-cyclohexyl-(2-fluoro-5-methoxyphenyl)methyl]piperazine;dihydrochloride
CID 171292805
1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171292729
1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171282763

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine?
The IUPAC name of 1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine (CID 171284104) is 1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine is Fc1ccc(OC(F)(F)F)cc1[C@H](C1CCOCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine?
The InChIKey is PRTIMUUIKRKUQR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22F4N2O2/c18-15-2-1-13(25-17(19,20)21)11-14(15)16(12-3-9-24-10-4-12)23-7-5-22-6-8-23/h1-2,11-12,16,22H,3-10H2/t16-/m0/s1.
What are the key properties of 1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine?
1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine has a molecular weight of 362.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine is sourced from PubChem (CID 171284104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).