2-(4-amino-3-methylphenyl)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]acetonitrile

C17H10F10N4 — CID 87299036

IUPAC2-(4-amino-3-methylphenyl)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]acetonitrile
SMILESCc1cc(C(C#N)c2nc(C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)F)n2)ccc1N
InChIInChI=1S/C17H10F10N4/c1-7-4-8(2-3-10(7)29)9(6-28)13-30-11(14(18,19)16(22,23)24)5-12(31-13)15(20,21)17(25,26)27/h2-5,9H,29H2,1H3
InChIKeyODOQKFVAFFQYCL-UHFFFAOYSA-N
MW460.28 g/mol
LogP5.33
Rot. Bonds4

About 2-(4-amino-3-methylphenyl)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]acetonitrile

2-(4-amino-3-methylphenyl)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]acetonitrile (PubChem CID 87299036) has the molecular formula C17H10F10N4 and a molecular weight of 460.28 g/mol. Its IUPAC name is 2-(4-amino-3-methylphenyl)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-amino-3-methylphenyl)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]acetonitrile
PubChem CID87299036
Molecular FormulaC17H10F10N4
Molecular Weight460.28 g/mol
Exact Mass460.07
IUPAC Name2-(4-amino-3-methylphenyl)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]acetonitrile
SMILESCc1cc(C(C#N)c2nc(C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)F)n2)ccc1N
InChIInChI=1S/C17H10F10N4/c1-7-4-8(2-3-10(7)29)9(6-28)13-30-11(14(18,19)16(22,23)24)5-12(31-13)15(20,21)17(25,26)27/h2-5,9H,29H2,1H3
InChIKeyODOQKFVAFFQYCL-UHFFFAOYSA-N
XLogP5.33
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.28
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methylphenyl)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-(4-amino-3-methylphenyl)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]acetonitrile (CID 87299036) is 2-(4-amino-3-methylphenyl)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-(4-amino-3-methylphenyl)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-(4-amino-3-methylphenyl)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]acetonitrile is Cc1cc(C(C#N)c2nc(C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)F)n2)ccc1N.
What is the InChIKey of 2-(4-amino-3-methylphenyl)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]acetonitrile?
The InChIKey is ODOQKFVAFFQYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F10N4/c1-7-4-8(2-3-10(7)29)9(6-28)13-30-11(14(18,19)16(22,23)24)5-12(31-13)15(20,21)17(25,26)27/h2-5,9H,29H2,1H3.
What are the key properties of 2-(4-amino-3-methylphenyl)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]acetonitrile?
2-(4-amino-3-methylphenyl)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]acetonitrile has a molecular weight of 460.28 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methylphenyl)-2-[4,6-bis(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 87299036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).