2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C14H13BrFNO — CID 65392740

IUPAC2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(Cc2ccc(F)cc2Br)CC2CCC1O2
InChIInChI=1S/C14H13BrFNO/c15-12-5-10(16)2-1-9(12)6-14(8-17)7-11-3-4-13(14)18-11/h1-2,5,11,13H,3-4,6-7H2
InChIKeyGWFUHMCYWOOHDJ-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.59
Rot. Bonds2

About 2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 65392740) has the molecular formula C14H13BrFNO and a molecular weight of 310.17 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID65392740
Molecular FormulaC14H13BrFNO
Molecular Weight310.17 g/mol
Exact Mass309.02
IUPAC Name2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(Cc2ccc(F)cc2Br)CC2CCC1O2
InChIInChI=1S/C14H13BrFNO/c15-12-5-10(16)2-1-9(12)6-14(8-17)7-11-3-4-13(14)18-11/h1-2,5,11,13H,3-4,6-7H2
InChIKeyGWFUHMCYWOOHDJ-UHFFFAOYSA-N
XLogP3.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-bromo-2-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65392542
2-[(3,5-difluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 105410578
2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65395644
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 65415116
2-ethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65393153
1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65424452
2-[(2-bromo-4-fluorophenyl)methyl]-1,3-dihydroindene-2-carbonitrile
CID 65407465
3-[(2-bromo-4-fluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 66371349
2-[2-(4-bromophenoxy)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65394608
3-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclopentan-1-ol
CID 116539896
2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 107057311
2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 79224602

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 65392740) is 2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is N#CC1(Cc2ccc(F)cc2Br)CC2CCC1O2.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is GWFUHMCYWOOHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO/c15-12-5-10(16)2-1-9(12)6-14(8-17)7-11-3-4-13(14)18-11/h1-2,5,11,13H,3-4,6-7H2.
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 310.17 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 65392740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).