N-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide

C19H18F3NO3S — CID 168904940

IUPACN-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2ccc(S(F)(F)F)cc2)c2c(c1CO)CCO2
InChIInChI=1S/C19H18F3NO3S/c1-2-18(25)23-10-13-9-16(19-15(7-8-26-19)17(13)11-24)12-3-5-14(6-4-12)27(20,21)22/h2-6,9,24H,1,7-8,10-11H2,(H,23,25)
InChIKeyLYNCXEFSFLDJTD-UHFFFAOYSA-N
MW397.42 g/mol
LogP4.40
Rot. Bonds6

About N-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide

N-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide (PubChem CID 168904940) has the molecular formula C19H18F3NO3S and a molecular weight of 397.42 g/mol. Its IUPAC name is N-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
PubChem CID168904940
Molecular FormulaC19H18F3NO3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC NameN-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2ccc(S(F)(F)F)cc2)c2c(c1CO)CCO2
InChIInChI=1S/C19H18F3NO3S/c1-2-18(25)23-10-13-9-16(19-15(7-8-26-19)17(13)11-24)12-3-5-14(6-4-12)27(20,21)22/h2-6,9,24H,1,7-8,10-11H2,(H,23,25)
InChIKeyLYNCXEFSFLDJTD-UHFFFAOYSA-N
XLogP4.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide (CID 168904940) is N-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(-c2ccc(S(F)(F)F)cc2)c2c(c1CO)CCO2.
What is the InChIKey of N-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide?
The InChIKey is LYNCXEFSFLDJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3S/c1-2-18(25)23-10-13-9-16(19-15(7-8-26-19)17(13)11-24)12-3-5-14(6-4-12)27(20,21)22/h2-6,9,24H,1,7-8,10-11H2,(H,23,25).
What are the key properties of N-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide?
N-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide has a molecular weight of 397.42 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 168904940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).