2-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane

C10H9F6N3 — CID 162523541

IUPAC2-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane
SMILESCC.N#CCc1cc(C(F)(F)F)nc(C(F)(F)F)n1
InChIInChI=1S/C8H3F6N3.C2H6/c9-7(10,11)5-3-4(1-2-15)16-6(17-5)8(12,13)14;1-2/h3H,1H2;1-2H3
InChIKeyNYRHXNQHUCYJPO-UHFFFAOYSA-N
MW285.19 g/mol
LogP3.61
Rot. Bonds1

About 2-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane

2-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane (PubChem CID 162523541) has the molecular formula C10H9F6N3 and a molecular weight of 285.19 g/mol. Its IUPAC name is 2-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane.

Molecular Properties

Compound Name2-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane
PubChem CID162523541
Molecular FormulaC10H9F6N3
Molecular Weight285.19 g/mol
Exact Mass285.07
IUPAC Name2-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane
SMILESCC.N#CCc1cc(C(F)(F)F)nc(C(F)(F)F)n1
InChIInChI=1S/C8H3F6N3.C2H6/c9-7(10,11)5-3-4(1-2-15)16-6(17-5)8(12,13)14;1-2/h3H,1H2;1-2H3
InChIKeyNYRHXNQHUCYJPO-UHFFFAOYSA-N
XLogP3.61
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile;ethane
CID 162523537
2-[4-(difluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 134672891
2-[4-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 134682248
6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile
CID 166891262
2-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118704434
2-[5-(difluoromethyl)-6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 171029134
2-[2-(difluoromethyl)-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118820470
2-[3-(aminomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134671444
2-[6-(difluoromethyl)-5-fluoro-4-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 118820361
2-[4-(difluoromethyl)-6-fluoro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 118817542
2-[2-(bromomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134659459
(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,4-dicarbonitrile
CID 176690351

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane?
The IUPAC name of 2-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane (CID 162523541) is 2-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane.
What is the SMILES notation for 2-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane?
The canonical SMILES for 2-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane is CC.N#CCc1cc(C(F)(F)F)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane?
The InChIKey is NYRHXNQHUCYJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F6N3.C2H6/c9-7(10,11)5-3-4(1-2-15)16-6(17-5)8(12,13)14;1-2/h3H,1H2;1-2H3.
What are the key properties of 2-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane?
2-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane has a molecular weight of 285.19 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(trifluoromethyl)pyrimidin-4-yl]acetonitrile;ethane is sourced from PubChem (CID 162523541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).