4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C14H17BrFNO — CID 54979617

IUPAC4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1ccc(CN2CCOC3CCCC32)cc1Br
InChIInChI=1S/C14H17BrFNO/c15-11-8-10(4-5-12(11)16)9-17-6-7-18-14-3-1-2-13(14)17/h4-5,8,13-14H,1-3,6-7,9H2
InChIKeyMQQHXFAJBHYBQA-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.34
Rot. Bonds2

About 4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 54979617) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID54979617
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1ccc(CN2CCOC3CCCC32)cc1Br
InChIInChI=1S/C14H17BrFNO/c15-11-8-10(4-5-12(11)16)9-17-6-7-18-14-3-1-2-13(14)17/h4-5,8,13-14H,1-3,6-7,9H2
InChIKeyMQQHXFAJBHYBQA-UHFFFAOYSA-N
XLogP3.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750472
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid
CID 106699233
N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine
CID 102770301
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
5-[(3,4-difluorophenyl)methyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131643381
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2,6-dichloroaniline
CID 82833402
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid
CID 63068151
2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)phenyl]acetohydrazide
CID 105351843
4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 113228500
1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane
CID 116638475
4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 48542146
1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane
CID 116638678

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 54979617) is 4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Fc1ccc(CN2CCOC3CCCC32)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is MQQHXFAJBHYBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c15-11-8-10(4-5-12(11)16)9-17-6-7-18-14-3-1-2-13(14)17/h4-5,8,13-14H,1-3,6-7,9H2.
What are the key properties of 4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 314.20 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 54979617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).