2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[4-(difluoromethyl)phenyl]ethanamine

C16H22F2N2O — CID 115524308

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[4-(difluoromethyl)phenyl]ethanamine
SMILESNCC(c1ccc(C(F)F)cc1)N1CCOC2CCCC21
InChIInChI=1S/C16H22F2N2O/c17-16(18)12-6-4-11(5-7-12)14(10-19)20-8-9-21-15-3-1-2-13(15)20/h4-7,13-16H,1-3,8-10,19H2
InChIKeyGWBNNLCNRPQBSP-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.88
Rot. Bonds4

About 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[4-(difluoromethyl)phenyl]ethanamine

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[4-(difluoromethyl)phenyl]ethanamine (PubChem CID 115524308) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[4-(difluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[4-(difluoromethyl)phenyl]ethanamine
PubChem CID115524308
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[4-(difluoromethyl)phenyl]ethanamine
SMILESNCC(c1ccc(C(F)F)cc1)N1CCOC2CCCC21
InChIInChI=1S/C16H22F2N2O/c17-16(18)12-6-4-11(5-7-12)14(10-19)20-8-9-21-15-3-1-2-13(15)20/h4-7,13-16H,1-3,8-10,19H2
InChIKeyGWBNNLCNRPQBSP-UHFFFAOYSA-N
XLogP2.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[4-(difluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[4-(difluoromethyl)phenyl]ethanamine (CID 115524308) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[4-(difluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[4-(difluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[4-(difluoromethyl)phenyl]ethanamine is NCC(c1ccc(C(F)F)cc1)N1CCOC2CCCC21.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[4-(difluoromethyl)phenyl]ethanamine?
The InChIKey is GWBNNLCNRPQBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O/c17-16(18)12-6-4-11(5-7-12)14(10-19)20-8-9-21-15-3-1-2-13(15)20/h4-7,13-16H,1-3,8-10,19H2.
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[4-(difluoromethyl)phenyl]ethanamine?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[4-(difluoromethyl)phenyl]ethanamine has a molecular weight of 296.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-[4-(difluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 115524308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).