3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile

C17H16F2N2O3 — CID 60609410

IUPAC3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile
SMILESCOc1cc(CNc2c(F)cc(C#N)cc2F)cc(OC)c1OC
InChIInChI=1S/C17H16F2N2O3/c1-22-14-6-11(7-15(23-2)17(14)24-3)9-21-16-12(18)4-10(8-20)5-13(16)19/h4-7,21H,9H2,1-3H3
InChIKeyAUKLZNSILJPEGR-UHFFFAOYSA-N
MW334.32 g/mol
LogP3.47
Rot. Bonds6

About 3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile

3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile (PubChem CID 60609410) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is 3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile
PubChem CID60609410
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile
SMILESCOc1cc(CNc2c(F)cc(C#N)cc2F)cc(OC)c1OC
InChIInChI=1S/C17H16F2N2O3/c1-22-14-6-11(7-15(23-2)17(14)24-3)9-21-16-12(18)4-10(8-20)5-13(16)19/h4-7,21H,9H2,1-3H3
InChIKeyAUKLZNSILJPEGR-UHFFFAOYSA-N
XLogP3.47
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111498868
4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile
CID 78981100
4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787022
N-methyl-1-(3,4,5-trimethoxyphenyl)methanamine
CID 521855
5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65468920
4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile
CID 78988328
ethyl 6-cyano-8-ethyl-4-[(3,4,5-trimethoxyphenyl)methylamino]quinoline-3-carboxylate
CID 70010272
3,5-difluoro-4-(4-methoxybutylamino)benzonitrile
CID 78988381
8-fluoro-4-methoxy-2-methylquinoline-6-carbonitrile
CID 82573333
3,5-difluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 103883605
4-(2-aminoethylamino)-3,5-difluorobenzonitrile
CID 81294761
3,5-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 23880433

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile (CID 60609410) is 3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile is COc1cc(CNc2c(F)cc(C#N)cc2F)cc(OC)c1OC.
What is the InChIKey of 3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile?
The InChIKey is AUKLZNSILJPEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3/c1-22-14-6-11(7-15(23-2)17(14)24-3)9-21-16-12(18)4-10(8-20)5-13(16)19/h4-7,21H,9H2,1-3H3.
What are the key properties of 3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile?
3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile has a molecular weight of 334.32 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 60609410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).