4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol

C20H23BrFNO2 — CID 22149164

IUPAC4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCCc1ccc2c(c1)C(NCc1ccc(F)c(Br)c1)C(O)C(C)(C)O2
InChIInChI=1S/C20H23BrFNO2/c1-4-12-6-8-17-14(9-12)18(19(24)20(2,3)25-17)23-11-13-5-7-16(22)15(21)10-13/h5-10,18-19,23-24H,4,11H2,1-3H3
InChIKeyOEZHELVNUGTIOZ-UHFFFAOYSA-N
MW408.31 g/mol
LogP4.51
Rot. Bonds4

About 4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol

4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol (PubChem CID 22149164) has the molecular formula C20H23BrFNO2 and a molecular weight of 408.31 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol
PubChem CID22149164
Molecular FormulaC20H23BrFNO2
Molecular Weight408.31 g/mol
Exact Mass407.09
IUPAC Name4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCCc1ccc2c(c1)C(NCc1ccc(F)c(Br)c1)C(O)C(C)(C)O2
InChIInChI=1S/C20H23BrFNO2/c1-4-12-6-8-17-14(9-12)18(19(24)20(2,3)25-17)23-11-13-5-7-16(22)15(21)10-13/h5-10,18-19,23-24H,4,11H2,1-3H3
InChIKeyOEZHELVNUGTIOZ-UHFFFAOYSA-N
XLogP4.51
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The IUPAC name of 4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol (CID 22149164) is 4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol.
What is the SMILES notation for 4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The canonical SMILES for 4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol is CCc1ccc2c(c1)C(NCc1ccc(F)c(Br)c1)C(O)C(C)(C)O2.
What is the InChIKey of 4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The InChIKey is OEZHELVNUGTIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFNO2/c1-4-12-6-8-17-14(9-12)18(19(24)20(2,3)25-17)23-11-13-5-7-16(22)15(21)10-13/h5-10,18-19,23-24H,4,11H2,1-3H3.
What are the key properties of 4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol?
4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol has a molecular weight of 408.31 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 22149164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).