2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile

C21H16F3N3O — CID 133359862

IUPAC2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)17-6-9-20(16(11-17)12-25)27-13-15-4-7-19(8-5-15)28-14-18-3-1-2-10-26-18/h1-11,27H,13-14H2
InChIKeyLBISFHKAMNRVLG-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.16
Rot. Bonds6

About 2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile

2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 133359862) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID133359862
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)17-6-9-20(16(11-17)12-25)27-13-15-4-7-19(8-5-15)28-14-18-3-1-2-10-26-18/h1-11,27H,13-14H2
InChIKeyLBISFHKAMNRVLG-UHFFFAOYSA-N
XLogP5.16
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 69108068
2-(benzylamino)-4-(trifluoromethyl)benzonitrile
CID 155452882
2-[(2-pyrazol-1-yl-3-pyridinyl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 133373774
4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile
CID 174921966
5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile
CID 24623955
2-chloro-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 43714578
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 107143469
1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide
CID 133360550
2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 82873879
2-(pyridin-2-ylmethoxy)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 58873370
N-[4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]furan-2-carboxamide
CID 133373372
4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide
CID 133374190

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile (CID 133359862) is 2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NCc1ccc(OCc2ccccn2)cc1.
What is the InChIKey of 2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is LBISFHKAMNRVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c22-21(23,24)17-6-9-20(16(11-17)12-25)27-13-15-4-7-19(8-5-15)28-14-18-3-1-2-10-26-18/h1-11,27H,13-14H2.
What are the key properties of 2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile?
2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 383.37 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133359862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).