4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine

C14H17F2NO — CID 90236000

IUPAC4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine
SMILESFC1(F)CCC2OCCN(Cc3ccccc3)C21
InChIInChI=1S/C14H17F2NO/c15-14(16)7-6-12-13(14)17(8-9-18-12)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyFZPDSXWJZIGXDH-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.69
Rot. Bonds2

About 4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine

4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine (PubChem CID 90236000) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is 4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine
PubChem CID90236000
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC Name4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine
SMILESFC1(F)CCC2OCCN(Cc3ccccc3)C21
InChIInChI=1S/C14H17F2NO/c15-14(16)7-6-12-13(14)17(8-9-18-12)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyFZPDSXWJZIGXDH-UHFFFAOYSA-N
XLogP2.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339232
(2S,3S)-4-benzyl-2,3-dimethylmorpholine
CID 118558682
(2S,3S)-4-benzyl-3-(4-fluorophenyl)-2-methylmorpholine
CID 59896106
4-benzyl-3-methylmorpholin-2-amine
CID 154296445
(4aR,7aS)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
4-[[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]methyl]benzoic acid
CID 122034574
(3S,3aR,8aS)-1-benzyl-4,4-difluoro-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole
CID 82017425
(2R,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
CID 126557725
(2S,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
CID 126524305
3-benzyl-2-[1-(2-fluorophenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 132650877
(2S)-3-benzyl-2-[1-(2-fluorophenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965690

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine?
The IUPAC name of 4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine (CID 90236000) is 4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine is FC1(F)CCC2OCCN(Cc3ccccc3)C21.
What is the InChIKey of 4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine?
The InChIKey is FZPDSXWJZIGXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c15-14(16)7-6-12-13(14)17(8-9-18-12)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2.
What are the key properties of 4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine?
4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine has a molecular weight of 253.29 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazine is sourced from PubChem (CID 90236000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).