5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile

C12H10F3N3O — CID 65340727

IUPAC5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(C(C#N)NCC(F)(F)F)cc1C#N
InChIInChI=1S/C12H10F3N3O/c1-19-11-3-2-8(4-9(11)5-16)10(6-17)18-7-12(13,14)15/h2-4,10,18H,7H2,1H3
InChIKeyWWPXFMSHTBJVED-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.28
Rot. Bonds4

About 5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile

5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile (PubChem CID 65340727) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile
PubChem CID65340727
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(C(C#N)NCC(F)(F)F)cc1C#N
InChIInChI=1S/C12H10F3N3O/c1-19-11-3-2-8(4-9(11)5-16)10(6-17)18-7-12(13,14)15/h2-4,10,18H,7H2,1H3
InChIKeyWWPXFMSHTBJVED-UHFFFAOYSA-N
XLogP2.28
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile
CID 65340823
5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile
CID 107140527
2-methoxy-5-pentan-3-ylbenzonitrile
CID 117291789
2-(2,2,2-trifluoroethylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 54893055
5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile
CID 65340970
2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 65096153
5-(1-chloroethyl)-2-methoxybenzonitrile
CID 86111325
2-(2-methylquinolin-6-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
CID 105378881
2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63078195
2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile
CID 54893107
2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile
CID 43115215
2-(2-hydroxyethylamino)-2-(4-methoxy-3-methylphenyl)acetonitrile
CID 62587499

Frequently Asked Questions

What is the IUPAC name of 5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile (CID 65340727) is 5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile is COc1ccc(C(C#N)NCC(F)(F)F)cc1C#N.
What is the InChIKey of 5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile?
The InChIKey is WWPXFMSHTBJVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c1-19-11-3-2-8(4-9(11)5-16)10(6-17)18-7-12(13,14)15/h2-4,10,18H,7H2,1H3.
What are the key properties of 5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile?
5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile has a molecular weight of 269.23 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65340727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).