(2R)-1-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-2-(5-methylfuran-2-yl)propan-2-ol

C17H22FNO3 — CID 124881517

IUPAC(2R)-1-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-2-(5-methylfuran-2-yl)propan-2-ol
SMILESCOc1cc([C@H](C)NC[C@@](C)(O)c2ccc(C)o2)ccc1F
InChIInChI=1S/C17H22FNO3/c1-11-5-8-16(22-11)17(3,20)10-19-12(2)13-6-7-14(18)15(9-13)21-4/h5-9,12,19-20H,10H2,1-4H3/t12-,17+/m0/s1
InChIKeyXIJDQQWNWWUYGH-YVEFUNNKSA-N
MW307.37 g/mol
LogP3.29
Rot. Bonds6

About (2R)-1-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-2-(5-methylfuran-2-yl)propan-2-ol

(2R)-1-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-2-(5-methylfuran-2-yl)propan-2-ol (PubChem CID 124881517) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is (2R)-1-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-2-(5-methylfuran-2-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-2-(5-methylfuran-2-yl)propan-2-ol
PubChem CID124881517
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Name(2R)-1-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-2-(5-methylfuran-2-yl)propan-2-ol
SMILESCOc1cc([C@H](C)NC[C@@](C)(O)c2ccc(C)o2)ccc1F
InChIInChI=1S/C17H22FNO3/c1-11-5-8-16(22-11)17(3,20)10-19-12(2)13-6-7-14(18)15(9-13)21-4/h5-9,12,19-20H,10H2,1-4H3/t12-,17+/m0/s1
InChIKeyXIJDQQWNWWUYGH-YVEFUNNKSA-N
XLogP3.29
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-2-(5-methylfuran-2-yl)propan-2-ol?
The IUPAC name of (2R)-1-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-2-(5-methylfuran-2-yl)propan-2-ol (CID 124881517) is (2R)-1-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-2-(5-methylfuran-2-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-2-(5-methylfuran-2-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-2-(5-methylfuran-2-yl)propan-2-ol is COc1cc([C@H](C)NC[C@@](C)(O)c2ccc(C)o2)ccc1F.
What is the InChIKey of (2R)-1-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-2-(5-methylfuran-2-yl)propan-2-ol?
The InChIKey is XIJDQQWNWWUYGH-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-11-5-8-16(22-11)17(3,20)10-19-12(2)13-6-7-14(18)15(9-13)21-4/h5-9,12,19-20H,10H2,1-4H3/t12-,17+/m0/s1.
What are the key properties of (2R)-1-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-2-(5-methylfuran-2-yl)propan-2-ol?
(2R)-1-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-2-(5-methylfuran-2-yl)propan-2-ol has a molecular weight of 307.37 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]-2-(5-methylfuran-2-yl)propan-2-ol is sourced from PubChem (CID 124881517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).