3-(dimethylamino)-2-[5-fluoro-6-(trifluoromethyl)-1H-indene-2-carbonyl]prop-2-enenitrile

C16H12F4N2O — CID 158231848

IUPAC3-(dimethylamino)-2-[5-fluoro-6-(trifluoromethyl)-1H-indene-2-carbonyl]prop-2-enenitrile
SMILESCN(C)C=C(C#N)C(=O)C1=Cc2cc(F)c(C(F)(F)F)cc2C1
InChIInChI=1S/C16H12F4N2O/c1-22(2)8-12(7-21)15(23)11-3-9-5-13(16(18,19)20)14(17)6-10(9)4-11/h4-6,8H,3H2,1-2H3
InChIKeyGELWCOLSYNKRIQ-UHFFFAOYSA-N
MW324.28 g/mol
LogP3.32
Rot. Bonds3

About 3-(dimethylamino)-2-[5-fluoro-6-(trifluoromethyl)-1H-indene-2-carbonyl]prop-2-enenitrile

3-(dimethylamino)-2-[5-fluoro-6-(trifluoromethyl)-1H-indene-2-carbonyl]prop-2-enenitrile (PubChem CID 158231848) has the molecular formula C16H12F4N2O and a molecular weight of 324.28 g/mol. Its IUPAC name is 3-(dimethylamino)-2-[5-fluoro-6-(trifluoromethyl)-1H-indene-2-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(dimethylamino)-2-[5-fluoro-6-(trifluoromethyl)-1H-indene-2-carbonyl]prop-2-enenitrile
PubChem CID158231848
Molecular FormulaC16H12F4N2O
Molecular Weight324.28 g/mol
Exact Mass324.09
IUPAC Name3-(dimethylamino)-2-[5-fluoro-6-(trifluoromethyl)-1H-indene-2-carbonyl]prop-2-enenitrile
SMILESCN(C)C=C(C#N)C(=O)C1=Cc2cc(F)c(C(F)(F)F)cc2C1
InChIInChI=1S/C16H12F4N2O/c1-22(2)8-12(7-21)15(23)11-3-9-5-13(16(18,19)20)14(17)6-10(9)4-11/h4-6,8H,3H2,1-2H3
InChIKeyGELWCOLSYNKRIQ-UHFFFAOYSA-N
XLogP3.32
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-[5-fluoro-6-(trifluoromethyl)-1H-indene-2-carbonyl]prop-2-enenitrile?
The IUPAC name of 3-(dimethylamino)-2-[5-fluoro-6-(trifluoromethyl)-1H-indene-2-carbonyl]prop-2-enenitrile (CID 158231848) is 3-(dimethylamino)-2-[5-fluoro-6-(trifluoromethyl)-1H-indene-2-carbonyl]prop-2-enenitrile.
What is the SMILES notation for 3-(dimethylamino)-2-[5-fluoro-6-(trifluoromethyl)-1H-indene-2-carbonyl]prop-2-enenitrile?
The canonical SMILES for 3-(dimethylamino)-2-[5-fluoro-6-(trifluoromethyl)-1H-indene-2-carbonyl]prop-2-enenitrile is CN(C)C=C(C#N)C(=O)C1=Cc2cc(F)c(C(F)(F)F)cc2C1.
What is the InChIKey of 3-(dimethylamino)-2-[5-fluoro-6-(trifluoromethyl)-1H-indene-2-carbonyl]prop-2-enenitrile?
The InChIKey is GELWCOLSYNKRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N2O/c1-22(2)8-12(7-21)15(23)11-3-9-5-13(16(18,19)20)14(17)6-10(9)4-11/h4-6,8H,3H2,1-2H3.
What are the key properties of 3-(dimethylamino)-2-[5-fluoro-6-(trifluoromethyl)-1H-indene-2-carbonyl]prop-2-enenitrile?
3-(dimethylamino)-2-[5-fluoro-6-(trifluoromethyl)-1H-indene-2-carbonyl]prop-2-enenitrile has a molecular weight of 324.28 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-[5-fluoro-6-(trifluoromethyl)-1H-indene-2-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 158231848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).