(Z)-1,1,1-trifluoro-4-(5-methyl-2,3-dihydroindol-1-yl)-3-phenylbut-3-en-2-one

C19H16F3NO — CID 129293883

IUPAC(Z)-1,1,1-trifluoro-4-(5-methyl-2,3-dihydroindol-1-yl)-3-phenylbut-3-en-2-one
SMILESCc1ccc2c(c1)CCN2/C=C(\C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H16F3NO/c1-13-7-8-17-15(11-13)9-10-23(17)12-16(18(24)19(20,21)22)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3/b16-12-
InChIKeyNEFMLCCWNNADFG-VBKFSLOCSA-N
MW331.34 g/mol
LogP4.53
Rot. Bonds3

About (Z)-1,1,1-trifluoro-4-(5-methyl-2,3-dihydroindol-1-yl)-3-phenylbut-3-en-2-one

(Z)-1,1,1-trifluoro-4-(5-methyl-2,3-dihydroindol-1-yl)-3-phenylbut-3-en-2-one (PubChem CID 129293883) has the molecular formula C19H16F3NO and a molecular weight of 331.34 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-(5-methyl-2,3-dihydroindol-1-yl)-3-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-(5-methyl-2,3-dihydroindol-1-yl)-3-phenylbut-3-en-2-one
PubChem CID129293883
Molecular FormulaC19H16F3NO
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name(Z)-1,1,1-trifluoro-4-(5-methyl-2,3-dihydroindol-1-yl)-3-phenylbut-3-en-2-one
SMILESCc1ccc2c(c1)CCN2/C=C(\C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H16F3NO/c1-13-7-8-17-15(11-13)9-10-23(17)12-16(18(24)19(20,21)22)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3/b16-12-
InChIKeyNEFMLCCWNNADFG-VBKFSLOCSA-N
XLogP4.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.53
H-Bond Donors ≤ 50
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 (Z)-1,1,1-trifluoro-4-(5-methyl-2,3-dihydroindol-1-yl)-3-phenylbut-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluoro-4-(5-methyl-2,3-dihydroindol-1-yl)-3-phenylbut-3-en-2-one (CID 129293883) is (Z)-1,1,1-trifluoro-4-(5-methyl-2,3-dihydroindol-1-yl)-3-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-(5-methyl-2,3-dihydroindol-1-yl)-3-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-(5-methyl-2,3-dihydroindol-1-yl)-3-phenylbut-3-en-2-one is Cc1ccc2c(c1)CCN2/C=C(\C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-(5-methyl-2,3-dihydroindol-1-yl)-3-phenylbut-3-en-2-one?
The InChIKey is NEFMLCCWNNADFG-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H16F3NO/c1-13-7-8-17-15(11-13)9-10-23(17)12-16(18(24)19(20,21)22)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3/b16-12-.
What are the key properties of (Z)-1,1,1-trifluoro-4-(5-methyl-2,3-dihydroindol-1-yl)-3-phenylbut-3-en-2-one?
(Z)-1,1,1-trifluoro-4-(5-methyl-2,3-dihydroindol-1-yl)-3-phenylbut-3-en-2-one has a molecular weight of 331.34 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-(5-methyl-2,3-dihydroindol-1-yl)-3-phenylbut-3-en-2-one is sourced from PubChem (CID 129293883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).