(4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride

C7H12ClF2NO — CID 90235876

IUPAC(4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride
SMILESCl.FC1(F)C[C@@H]2NCCO[C@H]2C1
InChIInChI=1S/C7H11F2NO.ClH/c8-7(9)3-5-6(4-7)11-2-1-10-5;/h5-6,10H,1-4H2;1H/t5-,6-;/m0./s1
InChIKeyPMHQPRMZQKFYKV-GEMLJDPKSA-N
MW199.63 g/mol
LogP1.19
Rot. Bonds

About (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride

(4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride (PubChem CID 90235876) has the molecular formula C7H12ClF2NO and a molecular weight of 199.63 g/mol. Its IUPAC name is (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name(4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride
PubChem CID90235876
Molecular FormulaC7H12ClF2NO
Molecular Weight199.63 g/mol
Exact Mass199.06
IUPAC Name(4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride
SMILESCl.FC1(F)C[C@@H]2NCCO[C@H]2C1
InChIInChI=1S/C7H11F2NO.ClH/c8-7(9)3-5-6(4-7)11-2-1-10-5;/h5-6,10H,1-4H2;1H/t5-,6-;/m0./s1
InChIKeyPMHQPRMZQKFYKV-GEMLJDPKSA-N
XLogP1.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.63
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride?
The IUPAC name of (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride (CID 90235876) is (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride.
What is the SMILES notation for (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride?
The canonical SMILES for (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride is Cl.FC1(F)C[C@@H]2NCCO[C@H]2C1.
What is the InChIKey of (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride?
The InChIKey is PMHQPRMZQKFYKV-GEMLJDPKSA-N. The full InChI is InChI=1S/C7H11F2NO.ClH/c8-7(9)3-5-6(4-7)11-2-1-10-5;/h5-6,10H,1-4H2;1H/t5-,6-;/m0./s1.
What are the key properties of (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride?
(4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride has a molecular weight of 199.63 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6,6-difluoro-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 90235876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).