(6R)-3-bromo-2-[(4R)-4-fluorocyclohexen-1-yl]-5-iodo-6-methyl-1,2,3,6-tetrahydropyridine

C12H16BrFIN — CID 118018275

IUPAC(6R)-3-bromo-2-[(4R)-4-fluorocyclohexen-1-yl]-5-iodo-6-methyl-1,2,3,6-tetrahydropyridine
SMILESC[C@H]1NC(C2=CC[C@H](F)CC2)C(Br)C=C1I
InChIInChI=1S/C12H16BrFIN/c1-7-11(15)6-10(13)12(16-7)8-2-4-9(14)5-3-8/h2,6-7,9-10,12,16H,3-5H2,1H3/t7-,9+,10?,12?/m1/s1
InChIKeyXMLZJQTUPMXVIT-FVWOOYSPSA-N
MW400.07 g/mol
LogP3.88
Rot. Bonds1

About (6R)-3-bromo-2-[(4R)-4-fluorocyclohexen-1-yl]-5-iodo-6-methyl-1,2,3,6-tetrahydropyridine

(6R)-3-bromo-2-[(4R)-4-fluorocyclohexen-1-yl]-5-iodo-6-methyl-1,2,3,6-tetrahydropyridine (PubChem CID 118018275) has the molecular formula C12H16BrFIN and a molecular weight of 400.07 g/mol. Its IUPAC name is (6R)-3-bromo-2-[(4R)-4-fluorocyclohexen-1-yl]-5-iodo-6-methyl-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name(6R)-3-bromo-2-[(4R)-4-fluorocyclohexen-1-yl]-5-iodo-6-methyl-1,2,3,6-tetrahydropyridine
PubChem CID118018275
Molecular FormulaC12H16BrFIN
Molecular Weight400.07 g/mol
Exact Mass398.95
IUPAC Name(6R)-3-bromo-2-[(4R)-4-fluorocyclohexen-1-yl]-5-iodo-6-methyl-1,2,3,6-tetrahydropyridine
SMILESC[C@H]1NC(C2=CC[C@H](F)CC2)C(Br)C=C1I
InChIInChI=1S/C12H16BrFIN/c1-7-11(15)6-10(13)12(16-7)8-2-4-9(14)5-3-8/h2,6-7,9-10,12,16H,3-5H2,1H3/t7-,9+,10?,12?/m1/s1
InChIKeyXMLZJQTUPMXVIT-FVWOOYSPSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.07
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-bromo-2-[(4R)-4-fluorocyclohexen-1-yl]-5-iodo-6-methyl-1,2,3,6-tetrahydropyridine?
The IUPAC name of (6R)-3-bromo-2-[(4R)-4-fluorocyclohexen-1-yl]-5-iodo-6-methyl-1,2,3,6-tetrahydropyridine (CID 118018275) is (6R)-3-bromo-2-[(4R)-4-fluorocyclohexen-1-yl]-5-iodo-6-methyl-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for (6R)-3-bromo-2-[(4R)-4-fluorocyclohexen-1-yl]-5-iodo-6-methyl-1,2,3,6-tetrahydropyridine?
The canonical SMILES for (6R)-3-bromo-2-[(4R)-4-fluorocyclohexen-1-yl]-5-iodo-6-methyl-1,2,3,6-tetrahydropyridine is C[C@H]1NC(C2=CC[C@H](F)CC2)C(Br)C=C1I.
What is the InChIKey of (6R)-3-bromo-2-[(4R)-4-fluorocyclohexen-1-yl]-5-iodo-6-methyl-1,2,3,6-tetrahydropyridine?
The InChIKey is XMLZJQTUPMXVIT-FVWOOYSPSA-N. The full InChI is InChI=1S/C12H16BrFIN/c1-7-11(15)6-10(13)12(16-7)8-2-4-9(14)5-3-8/h2,6-7,9-10,12,16H,3-5H2,1H3/t7-,9+,10?,12?/m1/s1.
What are the key properties of (6R)-3-bromo-2-[(4R)-4-fluorocyclohexen-1-yl]-5-iodo-6-methyl-1,2,3,6-tetrahydropyridine?
(6R)-3-bromo-2-[(4R)-4-fluorocyclohexen-1-yl]-5-iodo-6-methyl-1,2,3,6-tetrahydropyridine has a molecular weight of 400.07 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-bromo-2-[(4R)-4-fluorocyclohexen-1-yl]-5-iodo-6-methyl-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 118018275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).