fluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane

C18H25FIN — CID 90903155

IUPACfluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane
SMILESCF.C[C@H]1C2CCC(C[C@H]1c1ccccc1)N2C/C=C/I
InChIInChI=1S/C17H22IN.CH3F/c1-13-16(14-6-3-2-4-7-14)12-15-8-9-17(13)19(15)11-5-10-18;1-2/h2-7,10,13,15-17H,8-9,11-12H2,1H3;1H3/b10-5+;/t13-,15?,16-,17?;/m1./s1
InChIKeyNJVRNJINUTVEHO-IQZKDWNFSA-N
MW401.31 g/mol
LogP5.18
Rot. Bonds3

About fluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane

fluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane (PubChem CID 90903155) has the molecular formula C18H25FIN and a molecular weight of 401.31 g/mol. Its IUPAC name is fluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Namefluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane
PubChem CID90903155
Molecular FormulaC18H25FIN
Molecular Weight401.31 g/mol
Exact Mass401.10
IUPAC Namefluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane
SMILESCF.C[C@H]1C2CCC(C[C@H]1c1ccccc1)N2C/C=C/I
InChIInChI=1S/C17H22IN.CH3F/c1-13-16(14-6-3-2-4-7-14)12-15-8-9-17(13)19(15)11-5-10-18;1-2/h2-7,10,13,15-17H,8-9,11-12H2,1H3;1H3/b10-5+;/t13-,15?,16-,17?;/m1./s1
InChIKeyNJVRNJINUTVEHO-IQZKDWNFSA-N
XLogP5.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.31
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of fluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane (CID 90903155) is fluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for fluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for fluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane is CF.C[C@H]1C2CCC(C[C@H]1c1ccccc1)N2C/C=C/I.
What is the InChIKey of fluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane?
The InChIKey is NJVRNJINUTVEHO-IQZKDWNFSA-N. The full InChI is InChI=1S/C17H22IN.CH3F/c1-13-16(14-6-3-2-4-7-14)12-15-8-9-17(13)19(15)11-5-10-18;1-2/h2-7,10,13,15-17H,8-9,11-12H2,1H3;1H3/b10-5+;/t13-,15?,16-,17?;/m1./s1.
What are the key properties of fluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane?
fluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane has a molecular weight of 401.31 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 90903155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).