3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile

C21H13Cl2F3N2O3 — CID 71214549

IUPAC3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile
SMILESCc1c(OC(F)(F)F)ccnc1COc1cc(Cl)cc(Oc2cc(Cl)cc(C#N)c2)c1
InChIInChI=1S/C21H13Cl2F3N2O3/c1-12-19(28-3-2-20(12)31-21(24,25)26)11-29-16-6-15(23)8-18(9-16)30-17-5-13(10-27)4-14(22)7-17/h2-9H,11H2,1H3
InChIKeyWLXKSKVYZFKLQL-UHFFFAOYSA-N
MW469.25 g/mol
LogP6.84
Rot. Bonds6

About 3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile

3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile (PubChem CID 71214549) has the molecular formula C21H13Cl2F3N2O3 and a molecular weight of 469.25 g/mol. Its IUPAC name is 3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile
PubChem CID71214549
Molecular FormulaC21H13Cl2F3N2O3
Molecular Weight469.25 g/mol
Exact Mass468.03
IUPAC Name3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile
SMILESCc1c(OC(F)(F)F)ccnc1COc1cc(Cl)cc(Oc2cc(Cl)cc(C#N)c2)c1
InChIInChI=1S/C21H13Cl2F3N2O3/c1-12-19(28-3-2-20(12)31-21(24,25)26)11-29-16-6-15(23)8-18(9-16)30-17-5-13(10-27)4-14(22)7-17/h2-9H,11H2,1H3
InChIKeyWLXKSKVYZFKLQL-UHFFFAOYSA-N
XLogP6.84
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.25
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile with MolForge

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Related Compounds

3-chloro-5-[(2,6-difluoro-4-pyridinyl)oxy]benzonitrile
CID 68513130
3-chloro-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134629802
3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile
CID 89267976
2-(cyanomethyl)-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 133095482
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile
CID 44550963
3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile
CID 59225817
ethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate
CID 176697447
3-chloro-5-[[3-chloro-2-methoxy-6-[2-(2-methyl-4-pyridinyl)ethyl]-4-pyridinyl]oxy]benzonitrile
CID 59225807
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
CID 21079734
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
2-[2-(3-chloro-5-cyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide
CID 69077628

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile (CID 71214549) is 3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile is Cc1c(OC(F)(F)F)ccnc1COc1cc(Cl)cc(Oc2cc(Cl)cc(C#N)c2)c1.
What is the InChIKey of 3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile?
The InChIKey is WLXKSKVYZFKLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N2O3/c1-12-19(28-3-2-20(12)31-21(24,25)26)11-29-16-6-15(23)8-18(9-16)30-17-5-13(10-27)4-14(22)7-17/h2-9H,11H2,1H3.
What are the key properties of 3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile?
3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile has a molecular weight of 469.25 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile is sourced from PubChem (CID 71214549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).