2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile

C13H9F3N4O — CID 36569830

IUPAC2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Nc2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H9F3N4O/c14-13(15,16)11-5-7-18-12(20-11)19-9-1-3-10(4-2-9)21-8-6-17/h1-5,7H,8H2,(H,18,19,20)
InChIKeyVARLXLSKIQTEMU-UHFFFAOYSA-N
MW294.24 g/mol
LogP3.14
Rot. Bonds4

About 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile

2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile (PubChem CID 36569830) has the molecular formula C13H9F3N4O and a molecular weight of 294.24 g/mol. Its IUPAC name is 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile
PubChem CID36569830
Molecular FormulaC13H9F3N4O
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Nc2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H9F3N4O/c14-13(15,16)11-5-7-18-12(20-11)19-9-1-3-10(4-2-9)21-8-6-17/h1-5,7H,8H2,(H,18,19,20)
InChIKeyVARLXLSKIQTEMU-UHFFFAOYSA-N
XLogP3.14
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
CID 150120658
4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile
CID 47281617
N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 133340861
N-[3-(aminomethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 64586478
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
CID 123495851
4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile
CID 155566782
2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 107793354
2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine
CID 36574929
2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 115296111
2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile
CID 61324519
4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile
CID 155561673
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile (CID 36569830) is 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile is N#CCOc1ccc(Nc2nccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile?
The InChIKey is VARLXLSKIQTEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O/c14-13(15,16)11-5-7-18-12(20-11)19-9-1-3-10(4-2-9)21-8-6-17/h1-5,7H,8H2,(H,18,19,20).
What are the key properties of 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile?
2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile has a molecular weight of 294.24 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile is sourced from PubChem (CID 36569830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).