4-[6-(trifluoromethyl)borinin-3-yl]oxybenzonitrile

C13H7BF3NO — CID 144747471

IUPAC4-[6-(trifluoromethyl)borinin-3-yl]oxybenzonitrile
SMILESN#Cc1ccc(Oc2cbc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C13H7BF3NO/c15-13(16,17)12-6-5-11(7-14-12)19-10-3-1-9(8-18)2-4-10/h1-7H
InChIKeyNMRNFOOYSAXHCS-UHFFFAOYSA-N
MW261.01 g/mol
LogP3.71
Rot. Bonds2

About 4-[6-(trifluoromethyl)borinin-3-yl]oxybenzonitrile

4-[6-(trifluoromethyl)borinin-3-yl]oxybenzonitrile (PubChem CID 144747471) has the molecular formula C13H7BF3NO and a molecular weight of 261.01 g/mol. Its IUPAC name is 4-[6-(trifluoromethyl)borinin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[6-(trifluoromethyl)borinin-3-yl]oxybenzonitrile
PubChem CID144747471
Molecular FormulaC13H7BF3NO
Molecular Weight261.01 g/mol
Exact Mass261.06
IUPAC Name4-[6-(trifluoromethyl)borinin-3-yl]oxybenzonitrile
SMILESN#Cc1ccc(Oc2cbc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C13H7BF3NO/c15-13(16,17)12-6-5-11(7-14-12)19-10-3-1-9(8-18)2-4-10/h1-7H
InChIKeyNMRNFOOYSAXHCS-UHFFFAOYSA-N
XLogP3.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.01
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-cyanophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467720
4-[4-methoxy-2-(trifluoromethyl)phenoxy]benzonitrile
CID 66790483
[4-(4-cyanophenoxy)phenyl]boronic acid
CID 23642221
4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile
CID 140975826
argon;4-(4-chlorophenoxy)benzonitrile
CID 158538207
4-[chloro(difluoro)methoxy]benzonitrile
CID 13315043
2-[5-(4-cyanophenoxy)-2-pyridinyl]-2,2-difluoroacetic acid
CID 146400075
4-methoxy(13C)benzonitrile
CID 175991125
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
4-[4-(methylamino)phenoxy]benzonitrile
CID 15622757
4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile
CID 98041773
4-(3-fluoro-4-methylphenoxy)benzonitrile
CID 107169205

Frequently Asked Questions

What is the IUPAC name of 4-[6-(trifluoromethyl)borinin-3-yl]oxybenzonitrile?
The IUPAC name of 4-[6-(trifluoromethyl)borinin-3-yl]oxybenzonitrile (CID 144747471) is 4-[6-(trifluoromethyl)borinin-3-yl]oxybenzonitrile.
What is the SMILES notation for 4-[6-(trifluoromethyl)borinin-3-yl]oxybenzonitrile?
The canonical SMILES for 4-[6-(trifluoromethyl)borinin-3-yl]oxybenzonitrile is N#Cc1ccc(Oc2cbc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[6-(trifluoromethyl)borinin-3-yl]oxybenzonitrile?
The InChIKey is NMRNFOOYSAXHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BF3NO/c15-13(16,17)12-6-5-11(7-14-12)19-10-3-1-9(8-18)2-4-10/h1-7H.
What are the key properties of 4-[6-(trifluoromethyl)borinin-3-yl]oxybenzonitrile?
4-[6-(trifluoromethyl)borinin-3-yl]oxybenzonitrile has a molecular weight of 261.01 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(trifluoromethyl)borinin-3-yl]oxybenzonitrile is sourced from PubChem (CID 144747471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).