8-[2-(4-bromo-3-fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane

C14H17BrFNO — CID 90370353

IUPAC8-[2-(4-bromo-3-fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESFc1cc(CCN2C3CCC2COC3)ccc1Br
InChIInChI=1S/C14H17BrFNO/c15-13-4-1-10(7-14(13)16)5-6-17-11-2-3-12(17)9-18-8-11/h1,4,7,11-12H,2-3,5-6,8-9H2
InChIKeySGJRRZDFIAUGPC-UHFFFAOYSA-N
MW314.20 g/mol
LogP2.99
Rot. Bonds3

About 8-[2-(4-bromo-3-fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane

8-[2-(4-bromo-3-fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 90370353) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is 8-[2-(4-bromo-3-fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[2-(4-bromo-3-fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane
PubChem CID90370353
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name8-[2-(4-bromo-3-fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESFc1cc(CCN2C3CCC2COC3)ccc1Br
InChIInChI=1S/C14H17BrFNO/c15-13-4-1-10(7-14(13)16)5-6-17-11-2-3-12(17)9-18-8-11/h1,4,7,11-12H,2-3,5-6,8-9H2
InChIKeySGJRRZDFIAUGPC-UHFFFAOYSA-N
XLogP2.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-Bromophenethyl)morpholine
CID 12177801
4-(4-Bromo-3-fluorophenethyl)morpholine
CID 89710508
8-[2-(4-Bromo-2-fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 89710815
4-[2-(4-Bromo-2-fluorophenyl)ethyl]morpholine
CID 89710885
4-[2-(4-Bromo-3-fluorophenyl)ethyl]-3-(2-iodoethyl)morpholine
CID 90378724
8-[2-(2-Fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 141441394
(1S,4S)-5-[(4-bromo-3-fluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 171063467
(1R,4R)-5-[(4-bromo-3-fluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 171063515
(1R,4R)-5-[(4-bromo-2,3-difluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 171063550
4-[(4-Bromo-2-fluorophenyl)methyl]-3-ethylmorpholine
CID 54971347
4-[1-[(4-Bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]morpholine
CID 63170825
N-[2-(4-bromo-2-fluorophenyl)-1-(oxolan-2-yl)ethyl]propan-1-amine
CID 65328252

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-bromo-3-fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[2-(4-bromo-3-fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane (CID 90370353) is 8-[2-(4-bromo-3-fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[2-(4-bromo-3-fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[2-(4-bromo-3-fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane is Fc1cc(CCN2C3CCC2COC3)ccc1Br.
What is the InChIKey of 8-[2-(4-bromo-3-fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane?
The InChIKey is SGJRRZDFIAUGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c15-13-4-1-10(7-14(13)16)5-6-17-11-2-3-12(17)9-18-8-11/h1,4,7,11-12H,2-3,5-6,8-9H2.
What are the key properties of 8-[2-(4-bromo-3-fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane?
8-[2-(4-bromo-3-fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 314.20 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-bromo-3-fluorophenyl)ethyl]-3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 90370353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).