1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine

C16H22FIN2O — CID 171296698

IUPAC1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine
SMILESFc1ccc(I)cc1[C@@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H22FIN2O/c17-15-2-1-13(18)11-14(15)16(12-3-9-21-10-4-12)20-7-5-19-6-8-20/h1-2,11-12,16,19H,3-10H2/t16-/m1/s1
InChIKeyWIQZBLCGVZBQRV-MRXNPFEDSA-N
MW404.27 g/mol
LogP2.80
Rot. Bonds3

About 1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine

1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine (PubChem CID 171296698) has the molecular formula C16H22FIN2O and a molecular weight of 404.27 g/mol. Its IUPAC name is 1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine
PubChem CID171296698
Molecular FormulaC16H22FIN2O
Molecular Weight404.27 g/mol
Exact Mass404.08
IUPAC Name1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine
SMILESFc1ccc(I)cc1[C@@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H22FIN2O/c17-15-2-1-13(18)11-14(15)16(12-3-9-21-10-4-12)20-7-5-19-6-8-20/h1-2,11-12,16,19H,3-10H2/t16-/m1/s1
InChIKeyWIQZBLCGVZBQRV-MRXNPFEDSA-N
XLogP2.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride
CID 171181497
1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride
CID 171284076
1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171275464
1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171284104
1-[(R)-(2-fluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171287989
1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171293298
1-[(R)-cyclopropyl-(2,5-difluorophenyl)methyl]piperazine;dihydrochloride
CID 171289674
2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300298
1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171282763
4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284751
1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride
CID 171296703
1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171280426

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine?
The IUPAC name of 1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine (CID 171296698) is 1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine is Fc1ccc(I)cc1[C@@H](C1CCOCC1)N1CCNCC1.
What is the InChIKey of 1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine?
The InChIKey is WIQZBLCGVZBQRV-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22FIN2O/c17-15-2-1-13(18)11-14(15)16(12-3-9-21-10-4-12)20-7-5-19-6-8-20/h1-2,11-12,16,19H,3-10H2/t16-/m1/s1.
What are the key properties of 1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine?
1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine has a molecular weight of 404.27 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine is sourced from PubChem (CID 171296698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).