(4S,4aR,5R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(iodomethyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine

C15H16F2INO2 — CID 157405726

IUPAC(4S,4aR,5R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(iodomethyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine
SMILESCC1=N[C@](CF)(c2ccccc2F)[C@H]2[C@H](CI)OC[C@H]2O1
InChIInChI=1S/C15H16F2INO2/c1-9-19-15(8-16,10-4-2-3-5-11(10)17)14-12(6-18)20-7-13(14)21-9/h2-5,12-14H,6-8H2,1H3/t12-,13+,14-,15+/m0/s1
InChIKeyASKRHESYZSPOMR-LJISPDSOSA-N
MW407.20 g/mol
LogP3.26
Rot. Bonds3

About (4S,4aR,5R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(iodomethyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine

(4S,4aR,5R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(iodomethyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine (PubChem CID 157405726) has the molecular formula C15H16F2INO2 and a molecular weight of 407.20 g/mol. Its IUPAC name is (4S,4aR,5R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(iodomethyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine.

Molecular Properties

Compound Name(4S,4aR,5R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(iodomethyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine
PubChem CID157405726
Molecular FormulaC15H16F2INO2
Molecular Weight407.20 g/mol
Exact Mass407.02
IUPAC Name(4S,4aR,5R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(iodomethyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine
SMILESCC1=N[C@](CF)(c2ccccc2F)[C@H]2[C@H](CI)OC[C@H]2O1
InChIInChI=1S/C15H16F2INO2/c1-9-19-15(8-16,10-4-2-3-5-11(10)17)14-12(6-18)20-7-13(14)21-9/h2-5,12-14H,6-8H2,1H3/t12-,13+,14-,15+/m0/s1
InChIKeyASKRHESYZSPOMR-LJISPDSOSA-N
XLogP3.26
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(iodomethyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine?
The IUPAC name of (4S,4aR,5R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(iodomethyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine (CID 157405726) is (4S,4aR,5R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(iodomethyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine.
What is the SMILES notation for (4S,4aR,5R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(iodomethyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine?
The canonical SMILES for (4S,4aR,5R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(iodomethyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine is CC1=N[C@](CF)(c2ccccc2F)[C@H]2[C@H](CI)OC[C@H]2O1.
What is the InChIKey of (4S,4aR,5R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(iodomethyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine?
The InChIKey is ASKRHESYZSPOMR-LJISPDSOSA-N. The full InChI is InChI=1S/C15H16F2INO2/c1-9-19-15(8-16,10-4-2-3-5-11(10)17)14-12(6-18)20-7-13(14)21-9/h2-5,12-14H,6-8H2,1H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of (4S,4aR,5R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(iodomethyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine?
(4S,4aR,5R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(iodomethyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine has a molecular weight of 407.20 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(iodomethyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine is sourced from PubChem (CID 157405726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).