4-(3,5-difluorophenoxy)borinane-1-carbonitrile

C12H12BF2NO — CID 174109415

IUPAC4-(3,5-difluorophenoxy)borinane-1-carbonitrile
SMILESN#CB1CCC(Oc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C12H12BF2NO/c14-9-5-10(15)7-12(6-9)17-11-1-3-13(8-16)4-2-11/h5-7,11H,1-4H2
InChIKeyCMXCUVACUBOEOS-UHFFFAOYSA-N
MW235.04 g/mol
LogP3.06
Rot. Bonds2

About 4-(3,5-difluorophenoxy)borinane-1-carbonitrile

4-(3,5-difluorophenoxy)borinane-1-carbonitrile (PubChem CID 174109415) has the molecular formula C12H12BF2NO and a molecular weight of 235.04 g/mol. Its IUPAC name is 4-(3,5-difluorophenoxy)borinane-1-carbonitrile.

Molecular Properties

Compound Name4-(3,5-difluorophenoxy)borinane-1-carbonitrile
PubChem CID174109415
Molecular FormulaC12H12BF2NO
Molecular Weight235.04 g/mol
Exact Mass235.10
IUPAC Name4-(3,5-difluorophenoxy)borinane-1-carbonitrile
SMILESN#CB1CCC(Oc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C12H12BF2NO/c14-9-5-10(15)7-12(6-9)17-11-1-3-13(8-16)4-2-11/h5-7,11H,1-4H2
InChIKeyCMXCUVACUBOEOS-UHFFFAOYSA-N
XLogP3.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.04
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-difluorophenoxy)-1-ethylpiperidine
CID 143394651
3,5-dicyclopropyloxybenzonitrile
CID 147229414
1-bromo-3-cyclohexyloxy-5-fluorobenzene
CID 81332187
(3R)-3-(3,5-difluorophenoxy)piperidine
CID 94586724
1-cyclopentyloxy-3-(difluoromethyl)-5-fluorobenzene
CID 167514172
(3-cyclopentyloxy-5-fluorophenyl)boronic acid
CID 81332075
4-(3-bromo-5-fluorophenoxy)piperidine
CID 81332214
3-(3,5-difluorophenoxy)-1-ethylazetidine
CID 134521250
4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile
CID 172599502
3-cyclopropyloxy-2,5-difluorobenzonitrile
CID 156825517
4-(2-formylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile
CID 172599163
3-(3-ethylcyclohexyl)oxy-5-fluoroaniline
CID 80752534

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenoxy)borinane-1-carbonitrile?
The IUPAC name of 4-(3,5-difluorophenoxy)borinane-1-carbonitrile (CID 174109415) is 4-(3,5-difluorophenoxy)borinane-1-carbonitrile.
What is the SMILES notation for 4-(3,5-difluorophenoxy)borinane-1-carbonitrile?
The canonical SMILES for 4-(3,5-difluorophenoxy)borinane-1-carbonitrile is N#CB1CCC(Oc2cc(F)cc(F)c2)CC1.
What is the InChIKey of 4-(3,5-difluorophenoxy)borinane-1-carbonitrile?
The InChIKey is CMXCUVACUBOEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BF2NO/c14-9-5-10(15)7-12(6-9)17-11-1-3-13(8-16)4-2-11/h5-7,11H,1-4H2.
What are the key properties of 4-(3,5-difluorophenoxy)borinane-1-carbonitrile?
4-(3,5-difluorophenoxy)borinane-1-carbonitrile has a molecular weight of 235.04 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenoxy)borinane-1-carbonitrile is sourced from PubChem (CID 174109415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).