1-[(3R,4S)-4-(4-fluoroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone

C19H20FNO3 — CID 57139366

IUPAC1-[(3R,4S)-4-(4-fluoroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@H](Nc1ccc(F)cc1)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C19H20FNO3/c1-11(22)12-4-9-16-15(10-12)17(18(23)19(2,3)24-16)21-14-7-5-13(20)6-8-14/h4-10,17-18,21,23H,1-3H3/t17-,18+/m0/s1
InChIKeyXPNHEVDEFHZPNG-ZWKOTPCHSA-N
MW329.37 g/mol
LogP3.71
Rot. Bonds3

About 1-[(3R,4S)-4-(4-fluoroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone

1-[(3R,4S)-4-(4-fluoroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone (PubChem CID 57139366) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-[(3R,4S)-4-(4-fluoroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-4-(4-fluoroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone
PubChem CID57139366
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name1-[(3R,4S)-4-(4-fluoroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@H](Nc1ccc(F)cc1)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C19H20FNO3/c1-11(22)12-4-9-16-15(10-12)17(18(23)19(2,3)24-16)21-14-7-5-13(20)6-8-14/h4-10,17-18,21,23H,1-3H3/t17-,18+/m0/s1
InChIKeyXPNHEVDEFHZPNG-ZWKOTPCHSA-N
XLogP3.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-(4-fluoroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-4-(4-fluoroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone (CID 57139366) is 1-[(3R,4S)-4-(4-fluoroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-4-(4-fluoroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-4-(4-fluoroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone is CC(=O)c1ccc2c(c1)[C@H](Nc1ccc(F)cc1)[C@@H](O)C(C)(C)O2.
What is the InChIKey of 1-[(3R,4S)-4-(4-fluoroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone?
The InChIKey is XPNHEVDEFHZPNG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-11(22)12-4-9-16-15(10-12)17(18(23)19(2,3)24-16)21-14-7-5-13(20)6-8-14/h4-10,17-18,21,23H,1-3H3/t17-,18+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-(4-fluoroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone?
1-[(3R,4S)-4-(4-fluoroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone has a molecular weight of 329.37 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-(4-fluoroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone is sourced from PubChem (CID 57139366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).