(4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine

C14H16F2N2O2 — CID 157405724

IUPAC(4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine
SMILESC[C@@H]1OC[C@H]2OC(N)=N[C@](CF)(c3ccccc3F)[C@@H]12
InChIInChI=1S/C14H16F2N2O2/c1-8-12-11(6-19-8)20-13(17)18-14(12,7-15)9-4-2-3-5-10(9)16/h2-5,8,11-12H,6-7H2,1H3,(H2,17,18)/t8-,11+,12-,14+/m0/s1
InChIKeyCIKMQDUDVQFOLZ-RBQWDTSBSA-N
MW282.29 g/mol
LogP1.74
Rot. Bonds2

About (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine

(4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine (PubChem CID 157405724) has the molecular formula C14H16F2N2O2 and a molecular weight of 282.29 g/mol. Its IUPAC name is (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine.

Molecular Properties

Compound Name(4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine
PubChem CID157405724
Molecular FormulaC14H16F2N2O2
Molecular Weight282.29 g/mol
Exact Mass282.12
IUPAC Name(4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine
SMILESC[C@@H]1OC[C@H]2OC(N)=N[C@](CF)(c3ccccc3F)[C@@H]12
InChIInChI=1S/C14H16F2N2O2/c1-8-12-11(6-19-8)20-13(17)18-14(12,7-15)9-4-2-3-5-10(9)16/h2-5,8,11-12H,6-7H2,1H3,(H2,17,18)/t8-,11+,12-,14+/m0/s1
InChIKeyCIKMQDUDVQFOLZ-RBQWDTSBSA-N
XLogP1.74
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine?
The IUPAC name of (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine (CID 157405724) is (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine.
What is the SMILES notation for (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine?
The canonical SMILES for (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine is C[C@@H]1OC[C@H]2OC(N)=N[C@](CF)(c3ccccc3F)[C@@H]12.
What is the InChIKey of (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine?
The InChIKey is CIKMQDUDVQFOLZ-RBQWDTSBSA-N. The full InChI is InChI=1S/C14H16F2N2O2/c1-8-12-11(6-19-8)20-13(17)18-14(12,7-15)9-4-2-3-5-10(9)16/h2-5,8,11-12H,6-7H2,1H3,(H2,17,18)/t8-,11+,12-,14+/m0/s1.
What are the key properties of (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine?
(4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine has a molecular weight of 282.29 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5S,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine is sourced from PubChem (CID 157405724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).