4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile

C14H6F5NO — CID 57354954

IUPAC4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(OC(F)(F)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C14H6F5NO/c15-11-6-5-10(12(16)13(11)17)14(18,19)21-9-3-1-8(7-20)2-4-9/h1-6H
InChIKeyBCOHFRFCAVLHHI-UHFFFAOYSA-N
MW299.20 g/mol
LogP4.10
Rot. Bonds3

About 4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile

4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile (PubChem CID 57354954) has the molecular formula C14H6F5NO and a molecular weight of 299.20 g/mol. Its IUPAC name is 4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile
PubChem CID57354954
Molecular FormulaC14H6F5NO
Molecular Weight299.20 g/mol
Exact Mass299.04
IUPAC Name4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(OC(F)(F)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C14H6F5NO/c15-11-6-5-10(12(16)13(11)17)14(18,19)21-9-3-1-8(7-20)2-4-9/h1-6H
InChIKeyBCOHFRFCAVLHHI-UHFFFAOYSA-N
XLogP4.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[[4-[(4-cyanophenoxy)-difluoromethyl]-3-fluorophenyl]methyl]-2-fluorophenyl]-difluoromethoxy]benzonitrile;methanediamine
CID 162219533
4-[chloro(difluoro)methoxy]benzonitrile
CID 13315043
1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 129159429
(4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate
CID 91730951
1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene
CID 118592689
4-[(E)-C-[4-(trifluoromethoxy)phenyl]carbonohydrazonoyl]benzonitrile
CID 118578762
1-[ethoxy(difluoro)methyl]-2,3,4-trifluorobenzene
CID 90873680
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene
CID 118604500
4-(2-cyanopropan-2-yloxy)benzonitrile
CID 117052675
(4-cyanophenyl) 2,6-difluorobenzoate
CID 532326
4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile
CID 67594919
(4-cyanophenyl) 2-(trifluoromethyl)benzoate
CID 532427

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile?
The IUPAC name of 4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile (CID 57354954) is 4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile.
What is the SMILES notation for 4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile?
The canonical SMILES for 4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile is N#Cc1ccc(OC(F)(F)c2ccc(F)c(F)c2F)cc1.
What is the InChIKey of 4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile?
The InChIKey is BCOHFRFCAVLHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F5NO/c15-11-6-5-10(12(16)13(11)17)14(18,19)21-9-3-1-8(7-20)2-4-9/h1-6H.
What are the key properties of 4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile?
4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile has a molecular weight of 299.20 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile is sourced from PubChem (CID 57354954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).