N-[3-fluoro-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide

C19H15F4NO3 — CID 135373717

IUPACN-[3-fluoro-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2OCC1F
InChIInChI=1S/C19H15F4NO3/c1-2-17(25)24-18-14-8-7-13(9-16(14)26-10-15(18)20)27-12-5-3-11(4-6-12)19(21,22)23/h2-9,15,18H,1,10H2,(H,24,25)
InChIKeyHOMOVLFNVXWSTD-UHFFFAOYSA-N
MW381.33 g/mol
LogP4.57
Rot. Bonds4

About N-[3-fluoro-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide

N-[3-fluoro-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide (PubChem CID 135373717) has the molecular formula C19H15F4NO3 and a molecular weight of 381.33 g/mol. Its IUPAC name is N-[3-fluoro-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-fluoro-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide
PubChem CID135373717
Molecular FormulaC19H15F4NO3
Molecular Weight381.33 g/mol
Exact Mass381.10
IUPAC NameN-[3-fluoro-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2OCC1F
InChIInChI=1S/C19H15F4NO3/c1-2-17(25)24-18-14-8-7-13(9-16(14)26-10-15(18)20)27-12-5-3-11(4-6-12)19(21,22)23/h2-9,15,18H,1,10H2,(H,24,25)
InChIKeyHOMOVLFNVXWSTD-UHFFFAOYSA-N
XLogP4.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 54.57
H-Bond Donors ≤ 51
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-[3-fluoro-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide?
The IUPAC name of N-[3-fluoro-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide (CID 135373717) is N-[3-fluoro-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide.
What is the SMILES notation for N-[3-fluoro-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide?
The canonical SMILES for N-[3-fluoro-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide is C=CC(=O)NC1c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2OCC1F.
What is the InChIKey of N-[3-fluoro-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide?
The InChIKey is HOMOVLFNVXWSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NO3/c1-2-17(25)24-18-14-8-7-13(9-16(14)26-10-15(18)20)27-12-5-3-11(4-6-12)19(21,22)23/h2-9,15,18H,1,10H2,(H,24,25).
What are the key properties of N-[3-fluoro-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide?
N-[3-fluoro-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide has a molecular weight of 381.33 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide is sourced from PubChem (CID 135373717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).