N-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide

C20H19BrF3NO3 — CID 58752392

IUPACN-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCc1cc(Br)ccc1O[C@H]1c2ccccc2OC[C@H]1CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C20H19BrF3NO3/c1-12-9-14(21)7-8-16(12)28-18-13(10-25(2)19(26)20(22,23)24)11-27-17-6-4-3-5-15(17)18/h3-9,13,18H,10-11H2,1-2H3/t13-,18-/m1/s1
InChIKeyUDUHEYVZVFLGRV-FZKQIMNGSA-N
MW458.27 g/mol
LogP4.91
Rot. Bonds4

About N-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide

N-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 58752392) has the molecular formula C20H19BrF3NO3 and a molecular weight of 458.27 g/mol. Its IUPAC name is N-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID58752392
Molecular FormulaC20H19BrF3NO3
Molecular Weight458.27 g/mol
Exact Mass457.05
IUPAC NameN-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCc1cc(Br)ccc1O[C@H]1c2ccccc2OC[C@H]1CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C20H19BrF3NO3/c1-12-9-14(21)7-8-16(12)28-18-13(10-25(2)19(26)20(22,23)24)11-27-17-6-4-3-5-15(17)18/h3-9,13,18H,10-11H2,1-2H3/t13-,18-/m1/s1
InChIKeyUDUHEYVZVFLGRV-FZKQIMNGSA-N
XLogP4.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide (CID 58752392) is N-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide is Cc1cc(Br)ccc1O[C@H]1c2ccccc2OC[C@H]1CN(C)C(=O)C(F)(F)F.
What is the InChIKey of N-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is UDUHEYVZVFLGRV-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H19BrF3NO3/c1-12-9-14(21)7-8-16(12)28-18-13(10-25(2)19(26)20(22,23)24)11-27-17-6-4-3-5-15(17)18/h3-9,13,18H,10-11H2,1-2H3/t13-,18-/m1/s1.
What are the key properties of N-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide?
N-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 458.27 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 58752392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).