(1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

C16H21FO2Se — CID 15781236

IUPAC(1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C[Se](=O)c1ccc(F)cc1)[C@H](O)C2
InChIInChI=1S/C16H21FO2Se/c1-15(2)11-7-8-16(15,14(18)9-11)10-20(19)13-5-3-12(17)4-6-13/h3-6,11,14,18H,7-10H2,1-2H3/t11-,14-,16-,20?/m1/s1
InChIKeyUFHMWJHHSTZPEM-ATBILAKWSA-N
MW343.30 g/mol
LogP2.64
Rot. Bonds3

About (1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

(1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 15781236) has the molecular formula C16H21FO2Se and a molecular weight of 343.30 g/mol. Its IUPAC name is (1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID15781236
Molecular FormulaC16H21FO2Se
Molecular Weight343.30 g/mol
Exact Mass344.07
IUPAC Name(1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C[Se](=O)c1ccc(F)cc1)[C@H](O)C2
InChIInChI=1S/C16H21FO2Se/c1-15(2)11-7-8-16(15,14(18)9-11)10-20(19)13-5-3-12(17)4-6-13/h3-6,11,14,18H,7-10H2,1-2H3/t11-,14-,16-,20?/m1/s1
InChIKeyUFHMWJHHSTZPEM-ATBILAKWSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4R)-1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 14593278
(1R,2R)-7,7-dimethyl-1-(sulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 131173336
[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 142707993
[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 174646583
1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide
CID 101248125
1-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-N-phenylmethanesulfonamide
CID 74033660
[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl-methyl-phenylselanium chloride
CID 11057487
(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one
CID 15885091
(E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid
CID 100922161
3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione
CID 14899460
(1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol
CID 71176435
(1,3-dimethoxy-1,3-dioxopropan-2-yl)-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]-phenylselanium
CID 100978582

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (CID 15781236) is (1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C[Se](=O)c1ccc(F)cc1)[C@H](O)C2.
What is the InChIKey of (1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is UFHMWJHHSTZPEM-ATBILAKWSA-N. The full InChI is InChI=1S/C16H21FO2Se/c1-15(2)11-7-8-16(15,14(18)9-11)10-20(19)13-5-3-12(17)4-6-13/h3-6,11,14,18H,7-10H2,1-2H3/t11-,14-,16-,20?/m1/s1.
What are the key properties of (1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 343.30 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 15781236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).