3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine

C28H28FNO2 — CID 121241709

IUPAC3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine
SMILESCC1=C(c2ccccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccccc21
InChIInChI=1S/C28H28FNO2/c1-20-25-9-5-6-10-26(25)32-28(27(20)22-7-3-2-4-8-22)23-11-13-24(14-12-23)31-16-15-30-18-21(17-29)19-30/h2-14,21,28H,15-19H2,1H3/t28-/m0/s1
InChIKeyHZIXWJNHUOQKCX-NDEPHWFRSA-N
MW429.54 g/mol
LogP6.03
Rot. Bonds7

About 3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine

3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine (PubChem CID 121241709) has the molecular formula C28H28FNO2 and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine.

Molecular Properties

Compound Name3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine
PubChem CID121241709
Molecular FormulaC28H28FNO2
Molecular Weight429.54 g/mol
Exact Mass429.21
IUPAC Name3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine
SMILESCC1=C(c2ccccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccccc21
InChIInChI=1S/C28H28FNO2/c1-20-25-9-5-6-10-26(25)32-28(27(20)22-7-3-2-4-8-22)23-11-13-24(14-12-23)31-16-15-30-18-21(17-29)19-30/h2-14,21,28H,15-19H2,1H3/t28-/m0/s1
InChIKeyHZIXWJNHUOQKCX-NDEPHWFRSA-N
XLogP6.03
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine?
The IUPAC name of 3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine (CID 121241709) is 3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine.
What is the SMILES notation for 3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine?
The canonical SMILES for 3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine is CC1=C(c2ccccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccccc21.
What is the InChIKey of 3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine?
The InChIKey is HZIXWJNHUOQKCX-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28FNO2/c1-20-25-9-5-6-10-26(25)32-28(27(20)22-7-3-2-4-8-22)23-11-13-24(14-12-23)31-16-15-30-18-21(17-29)19-30/h2-14,21,28H,15-19H2,1H3/t28-/m0/s1.
What are the key properties of 3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine?
3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine has a molecular weight of 429.54 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine is sourced from PubChem (CID 121241709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).