3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile

C16H12ClF2NO3 — CID 8977323

IUPAC3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile
SMILESCOc1cc(COc2ccc(C#N)cc2Cl)ccc1OC(F)F
InChIInChI=1S/C16H12ClF2NO3/c1-21-15-7-11(3-5-14(15)23-16(18)19)9-22-13-4-2-10(8-20)6-12(13)17/h2-7,16H,9H2,1H3
InChIKeyRZYSNQSJEGUOTJ-UHFFFAOYSA-N
MW339.73 g/mol
LogP4.40
Rot. Bonds6

About 3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile

3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile (PubChem CID 8977323) has the molecular formula C16H12ClF2NO3 and a molecular weight of 339.73 g/mol. Its IUPAC name is 3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile
PubChem CID8977323
Molecular FormulaC16H12ClF2NO3
Molecular Weight339.73 g/mol
Exact Mass339.05
IUPAC Name3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile
SMILESCOc1cc(COc2ccc(C#N)cc2Cl)ccc1OC(F)F
InChIInChI=1S/C16H12ClF2NO3/c1-21-15-7-11(3-5-14(15)23-16(18)19)9-22-13-4-2-10(8-20)6-12(13)17/h2-7,16H,9H2,1H3
InChIKeyRZYSNQSJEGUOTJ-UHFFFAOYSA-N
XLogP4.40
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 61389153
4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 8710918
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
2-[4-(difluoromethoxy)-3-methoxyphenyl]acetonitrile
CID 4962241
4-[(2-chloro-4-cyanophenoxy)methyl]pyridine-2-carbonitrile
CID 63882145
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 106792266
3-[(3-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760137
3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
CID 7893328
2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
CID 106788537
4-[(2-chlorophenoxy)methyl]-1,2-dimethoxybenzene
CID 64763618
5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 65338380

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile (CID 8977323) is 3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile is COc1cc(COc2ccc(C#N)cc2Cl)ccc1OC(F)F.
What is the InChIKey of 3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile?
The InChIKey is RZYSNQSJEGUOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2NO3/c1-21-15-7-11(3-5-14(15)23-16(18)19)9-22-13-4-2-10(8-20)6-12(13)17/h2-7,16H,9H2,1H3.
What are the key properties of 3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile?
3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile has a molecular weight of 339.73 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile is sourced from PubChem (CID 8977323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).