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

C20H23BrFNO2 — CID 67620198

IUPAC(3S,4R)-4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCCc1ccc2c(c1)[C@@H](NCc1ccc(F)c(Br)c1)[C@H](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/t18-,19+/m1/s1
InChIKeyOEZHELVNUGTIOZ-MOPGFXCFSA-N
MW408.31 g/mol
LogP4.51
Rot. Bonds4

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

(3S,4R)-4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol (PubChem CID 67620198) has the molecular formula C20H23BrFNO2 and a molecular weight of 408.31 g/mol. Its IUPAC name is (3S,4R)-4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol
PubChem CID67620198
Molecular FormulaC20H23BrFNO2
Molecular Weight408.31 g/mol
Exact Mass407.09
IUPAC Name(3S,4R)-4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCCc1ccc2c(c1)[C@@H](NCc1ccc(F)c(Br)c1)[C@H](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/t18-,19+/m1/s1
InChIKeyOEZHELVNUGTIOZ-MOPGFXCFSA-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 (3S,4R)-4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The IUPAC name of (3S,4R)-4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol (CID 67620198) is (3S,4R)-4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3S,4R)-4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3S,4R)-4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol is CCc1ccc2c(c1)[C@@H](NCc1ccc(F)c(Br)c1)[C@H](O)C(C)(C)O2.
What is the InChIKey of (3S,4R)-4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The InChIKey is OEZHELVNUGTIOZ-MOPGFXCFSA-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/t18-,19+/m1/s1.
What are the key properties of (3S,4R)-4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol?
(3S,4R)-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 (3S,4R)-4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 67620198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).