(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

C17H20F5NO4 — CID 127023656

IUPAC(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19F2NO2.C2HF3O2/c1-19-14-5-4-13-15(14)20-7-6-18(13)9-10-2-3-11(16)12(17)8-10;3-2(4,5)1(6)7/h2-3,8,13-15H,4-7,9H2,1H3;(H,6,7)/t13-,14-,15+;/m0./s1
InChIKeyBIIUPWDUGUTQML-UEHWSTJSSA-N
MW397.34 g/mol
LogP2.98
Rot. Bonds3

About (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 127023656) has the molecular formula C17H20F5NO4 and a molecular weight of 397.34 g/mol. Its IUPAC name is (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID127023656
Molecular FormulaC17H20F5NO4
Molecular Weight397.34 g/mol
Exact Mass397.13
IUPAC Name(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19F2NO2.C2HF3O2/c1-19-14-5-4-13-15(14)20-7-6-18(13)9-10-2-3-11(16)12(17)8-10;3-2(4,5)1(6)7/h2-3,8,13-15H,4-7,9H2,1H3;(H,6,7)/t13-,14-,15+;/m0./s1
InChIKeyBIIUPWDUGUTQML-UEHWSTJSSA-N
XLogP2.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 127023656) is (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is CO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(F)c(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is BIIUPWDUGUTQML-UEHWSTJSSA-N. The full InChI is InChI=1S/C15H19F2NO2.C2HF3O2/c1-19-14-5-4-13-15(14)20-7-6-18(13)9-10-2-3-11(16)12(17)8-10;3-2(4,5)1(6)7/h2-3,8,13-15H,4-7,9H2,1H3;(H,6,7)/t13-,14-,15+;/m0./s1.
What are the key properties of (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 397.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).