3,5-difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile

C16H13F2NO3 — CID 170781628

IUPAC3,5-difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile
SMILESCOc1cc(OC)c(-c2c(F)cc(C#N)cc2F)c(OC)c1
InChIInChI=1S/C16H13F2NO3/c1-20-10-6-13(21-2)16(14(7-10)22-3)15-11(17)4-9(8-19)5-12(15)18/h4-7H,1-3H3
InChIKeyJCRDCHJJUDKDFG-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.53
Rot. Bonds4

About 3,5-difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile

3,5-difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile (PubChem CID 170781628) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is 3,5-difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile
PubChem CID170781628
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Name3,5-difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile
SMILESCOc1cc(OC)c(-c2c(F)cc(C#N)cc2F)c(OC)c1
InChIInChI=1S/C16H13F2NO3/c1-20-10-6-13(21-2)16(14(7-10)22-3)15-11(17)4-9(8-19)5-12(15)18/h4-7H,1-3H3
InChIKeyJCRDCHJJUDKDFG-UHFFFAOYSA-N
XLogP3.53
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1,1'-Biphenyl]-4-carbonitrile, 4'-methoxy-
CID 93892
2,6-Dimethoxybenzonitrile
CID 85648
2-Methoxy-4-(o-tolyloxy)benzonitrile
CID 11715659
2-Methoxy-4-(m-tolyloxy)benzonitrile
CID 44565104
2-Methoxy-4-(p-tolyloxy)benzonitrile
CID 44565150
2-amino-7-methoxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 9879649
(4R)-2-amino-7-methoxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 92974409
2-amino-4-(2,4-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 73143827
2-amino-7-methoxy-4-(4-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 102565298
2-amino-7-methoxy-4-phenyl-4H-chromene-3-carbonitrile
CID 4167596
3-Fluoro-4-(4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl)benzonitrile
CID 10126940
4-[4-(5-Fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-trifluoromethylpentyl]benzonitrile
CID 10287444

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile (CID 170781628) is 3,5-difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile is COc1cc(OC)c(-c2c(F)cc(C#N)cc2F)c(OC)c1.
What is the InChIKey of 3,5-difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile?
The InChIKey is JCRDCHJJUDKDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3/c1-20-10-6-13(21-2)16(14(7-10)22-3)15-11(17)4-9(8-19)5-12(15)18/h4-7H,1-3H3.
What are the key properties of 3,5-difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile?
3,5-difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile has a molecular weight of 305.28 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile is sourced from PubChem (CID 170781628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).