3-(dimethylamino)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]prop-2-enenitrile

C18H14F3N3O2 — CID 54260602

IUPAC3-(dimethylamino)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]prop-2-enenitrile
SMILESCN(C)C=C(C#N)C(=O)c1cccc(Oc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C18H14F3N3O2/c1-24(2)11-13(9-22)17(25)12-4-3-5-15(8-12)26-16-7-6-14(10-23-16)18(19,20)21/h3-8,10-11H,1-2H3
InChIKeyRDFSLIXOHNITDH-UHFFFAOYSA-N
MW361.32 g/mol
LogP4.04
Rot. Bonds5

About 3-(dimethylamino)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]prop-2-enenitrile

3-(dimethylamino)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]prop-2-enenitrile (PubChem CID 54260602) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 3-(dimethylamino)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(dimethylamino)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]prop-2-enenitrile
PubChem CID54260602
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name3-(dimethylamino)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]prop-2-enenitrile
SMILESCN(C)C=C(C#N)C(=O)c1cccc(Oc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C18H14F3N3O2/c1-24(2)11-13(9-22)17(25)12-4-3-5-15(8-12)26-16-7-6-14(10-23-16)18(19,20)21/h3-8,10-11H,1-2H3
InChIKeyRDFSLIXOHNITDH-UHFFFAOYSA-N
XLogP4.04
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(Trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 11837154
Methyl 4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}benzenecarboxylate
CID 1479736
3-(3-Methoxy-phenyl)-1-pyridin-3-YL-propenone
CID 6258621
(E)-1-(3-methoxyphenyl)-3-(3-pyridyl)prop-2-en-1-one
CID 19560590
3-(5-(4-Isopropylpiperazine-1-carbonyl)pyridin-2-yloxy)benzonitrile
CID 24771304
6-(2-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-7-yloxy)nicotinamide
CID 44434085
(E)-1-(3,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 118491240
3-(Pyridin-2-yloxy)benzoic acid
CID 21901423
6-Methoxy-2-(pyridin-4-yl)-4h-chromen-4-one
CID 244091
(E)-3-(dimethylamino)-2-{[2-(2-methylphenoxy)-3-pyridinyl]carbonyl}-2-propenenitrile
CID 6517665
7-Fluoro-2-(pyridin-4-ylmethyl)chromen-4-one
CID 127028817
4-[3-(3,4-Dimethoxyphenyl)-3-oxopropyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-carbonitrile bromide
CID 145952571

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]prop-2-enenitrile?
The IUPAC name of 3-(dimethylamino)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]prop-2-enenitrile (CID 54260602) is 3-(dimethylamino)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]prop-2-enenitrile.
What is the SMILES notation for 3-(dimethylamino)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]prop-2-enenitrile?
The canonical SMILES for 3-(dimethylamino)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]prop-2-enenitrile is CN(C)C=C(C#N)C(=O)c1cccc(Oc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of 3-(dimethylamino)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]prop-2-enenitrile?
The InChIKey is RDFSLIXOHNITDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c1-24(2)11-13(9-22)17(25)12-4-3-5-15(8-12)26-16-7-6-14(10-23-16)18(19,20)21/h3-8,10-11H,1-2H3.
What are the key properties of 3-(dimethylamino)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]prop-2-enenitrile?
3-(dimethylamino)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]prop-2-enenitrile has a molecular weight of 361.32 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]prop-2-enenitrile is sourced from PubChem (CID 54260602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).