3-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile

C16H14F2N2O — CID 62103912

IUPAC3-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCc1ccccc1OC(F)F
InChIInChI=1S/C16H14F2N2O/c1-11-6-7-12(9-19)8-14(11)20-10-13-4-2-3-5-15(13)21-16(17)18/h2-8,16,20H,10H2,1H3
InChIKeyCXQSFVGAXZVDPU-UHFFFAOYSA-N
MW288.30 g/mol
LogP4.08
Rot. Bonds5

About 3-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile

3-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile (PubChem CID 62103912) has the molecular formula C16H14F2N2O and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile
PubChem CID62103912
Molecular FormulaC16H14F2N2O
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCc1ccccc1OC(F)F
InChIInChI=1S/C16H14F2N2O/c1-11-6-7-12(9-19)8-14(11)20-10-13-4-2-3-5-15(13)21-16(17)18/h2-8,16,20H,10H2,1H3
InChIKeyCXQSFVGAXZVDPU-UHFFFAOYSA-N
XLogP4.08
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(difluoromethoxy)phenyl]methylamino]-4-nitrobenzonitrile
CID 90026938
4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile
CID 62102985
3-[(2-aminophenyl)methylamino]-4-methylbenzonitrile
CID 66417871
N-[[2-(difluoromethoxy)phenyl]methyl]-2,5-difluoro-4-methylaniline
CID 103585009
2,5-dichloro-N-[[2-(difluoromethoxy)phenyl]methyl]-4-methylaniline
CID 104726373
5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile
CID 78994094
2-[(5-cyano-2-methylanilino)methyl]benzamide
CID 62103575
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methoxy-4-methylaniline
CID 60932232
2-chloro-N-[[2-(difluoromethoxy)phenyl]methyl]-4-methylaniline
CID 28967609
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfanylaniline
CID 43683398
4-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]-2,5-difluoroaniline
CID 107609590
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline
CID 43425414

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile?
The IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile (CID 62103912) is 3-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile?
The canonical SMILES for 3-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1NCc1ccccc1OC(F)F.
What is the InChIKey of 3-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile?
The InChIKey is CXQSFVGAXZVDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O/c1-11-6-7-12(9-19)8-14(11)20-10-13-4-2-3-5-15(13)21-16(17)18/h2-8,16,20H,10H2,1H3.
What are the key properties of 3-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile?
3-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile has a molecular weight of 288.30 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile is sourced from PubChem (CID 62103912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).