1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine

C14H18F3IN2 — CID 171166769

IUPAC1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine
SMILESFC(F)(F)CC[C@@H](c1cccc(I)c1)N1CCNCC1
InChIInChI=1S/C14H18F3IN2/c15-14(16,17)5-4-13(20-8-6-19-7-9-20)11-2-1-3-12(18)10-11/h1-3,10,13,19H,4-9H2/t13-/m0/s1
InChIKeyPLSHDAKMGDPYRO-ZDUSSCGKSA-N
MW398.21 g/mol
LogP3.58
Rot. Bonds4

About 1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine

1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine (PubChem CID 171166769) has the molecular formula C14H18F3IN2 and a molecular weight of 398.21 g/mol. Its IUPAC name is 1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine
PubChem CID171166769
Molecular FormulaC14H18F3IN2
Molecular Weight398.21 g/mol
Exact Mass398.05
IUPAC Name1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine
SMILESFC(F)(F)CC[C@@H](c1cccc(I)c1)N1CCNCC1
InChIInChI=1S/C14H18F3IN2/c15-14(16,17)5-4-13(20-8-6-19-7-9-20)11-2-1-3-12(18)10-11/h1-3,10,13,19H,4-9H2/t13-/m0/s1
InChIKeyPLSHDAKMGDPYRO-ZDUSSCGKSA-N
XLogP3.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303909
1-[(1R)-4,4,4-trifluoro-1-(3-propan-2-ylphenyl)butyl]piperazine
CID 171172679
1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride
CID 171163757
1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171164818
1-[(1R)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl]piperazine;hydrochloride
CID 171168796
2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171167835
(3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307003
1-[(1R)-4,4,4-trifluoro-1-(3-phenylmethoxyphenyl)butyl]piperazine
CID 171172354
1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine
CID 171280724
1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-5-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303191
1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303163
1-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine?
The IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine (CID 171166769) is 1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine?
The canonical SMILES for 1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine is FC(F)(F)CC[C@@H](c1cccc(I)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine?
The InChIKey is PLSHDAKMGDPYRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18F3IN2/c15-14(16,17)5-4-13(20-8-6-19-7-9-20)11-2-1-3-12(18)10-11/h1-3,10,13,19H,4-9H2/t13-/m0/s1.
What are the key properties of 1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine?
1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine has a molecular weight of 398.21 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine is sourced from PubChem (CID 171166769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).