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

C14H19ClF3IN2 — CID 171163757

IUPAC1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)CC[C@@H](c1ccc(I)cc1)N1CCNCC1
InChIInChI=1S/C14H18F3IN2.ClH/c15-14(16,17)6-5-13(20-9-7-19-8-10-20)11-1-3-12(18)4-2-11;/h1-4,13,19H,5-10H2;1H/t13-;/m0./s1
InChIKeyNVGITCSFHBGLIW-ZOWNYOTGSA-N
MW434.67 g/mol
LogP4.00
Rot. Bonds4

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

1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride (PubChem CID 171163757) has the molecular formula C14H19ClF3IN2 and a molecular weight of 434.67 g/mol. Its IUPAC name is 1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride
PubChem CID171163757
Molecular FormulaC14H19ClF3IN2
Molecular Weight434.67 g/mol
Exact Mass434.02
IUPAC Name1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)CC[C@@H](c1ccc(I)cc1)N1CCNCC1
InChIInChI=1S/C14H18F3IN2.ClH/c15-14(16,17)6-5-13(20-9-7-19-8-10-20)11-1-3-12(18)4-2-11;/h1-4,13,19H,5-10H2;1H/t13-;/m0./s1
InChIKeyNVGITCSFHBGLIW-ZOWNYOTGSA-N
XLogP4.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.67
LogP ≤ 54.00
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-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367
1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride
CID 171303530
1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride
CID 171303015
1-[(1S)-4,4,4-trifluoro-1-[4-(trifluoromethyl)phenyl]butyl]piperazine
CID 171162914
1-[(1R)-1-(4-ethylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303945
1-[(1R)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303909
1-[(1R)-1-(4-ethylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171173138
1-[(1S)-1-(4-iodophenyl)butyl]piperazine
CID 171276051
1-[(1R)-4,4,4-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]butyl]piperazine
CID 171170580
1-[(1R)-4,4,4-trifluoro-1-(4-methoxyphenyl)butyl]piperazine
CID 171168617
2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171167835
1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine
CID 171166769

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride (CID 171163757) is 1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride is Cl.FC(F)(F)CC[C@@H](c1ccc(I)cc1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride?
The InChIKey is NVGITCSFHBGLIW-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H18F3IN2.ClH/c15-14(16,17)6-5-13(20-9-7-19-8-10-20)11-1-3-12(18)4-2-11;/h1-4,13,19H,5-10H2;1H/t13-;/m0./s1.
What are the key properties of 1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride?
1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride has a molecular weight of 434.67 g/mol, XLogP of 4.00, 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-(4-iodophenyl)butyl]piperazine;hydrochloride is sourced from PubChem (CID 171163757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).