(E)-4-(dimethylamino)-N-(6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)but-2-enamide

C16H21FN2O — CID 146101077

IUPAC(E)-4-(dimethylamino)-N-(6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)but-2-enamide
SMILESCC1Cc2ccc(F)cc2C1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C16H21FN2O/c1-11-9-12-6-7-13(17)10-14(12)16(11)18-15(20)5-4-8-19(2)3/h4-7,10-11,16H,8-9H2,1-3H3,(H,18,20)/b5-4+
InChIKeyJLFUABUGGDHLQZ-SNAWJCMRSA-N
MW276.36 g/mol
LogP2.29
Rot. Bonds4

About (E)-4-(dimethylamino)-N-(6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)but-2-enamide

(E)-4-(dimethylamino)-N-(6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)but-2-enamide (PubChem CID 146101077) has the molecular formula C16H21FN2O and a molecular weight of 276.36 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-(6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-(6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)but-2-enamide
PubChem CID146101077
Molecular FormulaC16H21FN2O
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Name(E)-4-(dimethylamino)-N-(6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)but-2-enamide
SMILESCC1Cc2ccc(F)cc2C1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C16H21FN2O/c1-11-9-12-6-7-13(17)10-14(12)16(11)18-15(20)5-4-8-19(2)3/h4-7,10-11,16H,8-9H2,1-3H3,(H,18,20)/b5-4+
InChIKeyJLFUABUGGDHLQZ-SNAWJCMRSA-N
XLogP2.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-(6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-(6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)but-2-enamide (CID 146101077) is (E)-4-(dimethylamino)-N-(6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-(6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-(6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)but-2-enamide is CC1Cc2ccc(F)cc2C1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-(6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)but-2-enamide?
The InChIKey is JLFUABUGGDHLQZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-11-9-12-6-7-13(17)10-14(12)16(11)18-15(20)5-4-8-19(2)3/h4-7,10-11,16H,8-9H2,1-3H3,(H,18,20)/b5-4+.
What are the key properties of (E)-4-(dimethylamino)-N-(6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)but-2-enamide?
(E)-4-(dimethylamino)-N-(6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)but-2-enamide has a molecular weight of 276.36 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-(6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)but-2-enamide is sourced from PubChem (CID 146101077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).