(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-amine

C28H28F2N2O2 — CID 155546055

IUPAC(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-amine
SMILESCC1=C(c2ccc(F)cc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(N)cc21
InChIInChI=1S/C28H28F2N2O2/c1-18-25-14-23(31)8-11-26(25)34-28(27(18)20-2-6-22(30)7-3-20)21-4-9-24(10-5-21)33-13-12-32-16-19(15-29)17-32/h2-11,14,19,28H,12-13,15-17,31H2,1H3/t28-/m0/s1
InChIKeyBPMDAHYOUSXTJA-NDEPHWFRSA-N
MW462.54 g/mol
LogP5.75
Rot. Bonds7

About (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-amine

(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-amine (PubChem CID 155546055) has the molecular formula C28H28F2N2O2 and a molecular weight of 462.54 g/mol. Its IUPAC name is (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-amine.

Molecular Properties

Compound Name(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-amine
PubChem CID155546055
Molecular FormulaC28H28F2N2O2
Molecular Weight462.54 g/mol
Exact Mass462.21
IUPAC Name(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-amine
SMILESCC1=C(c2ccc(F)cc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(N)cc21
InChIInChI=1S/C28H28F2N2O2/c1-18-25-14-23(31)8-11-26(25)34-28(27(18)20-2-6-22(30)7-3-20)21-4-9-24(10-5-21)33-13-12-32-16-19(15-29)17-32/h2-11,14,19,28H,12-13,15-17,31H2,1H3/t28-/m0/s1
InChIKeyBPMDAHYOUSXTJA-NDEPHWFRSA-N
XLogP5.75
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-amine?
The IUPAC name of (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-amine (CID 155546055) is (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-amine.
What is the SMILES notation for (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-amine?
The canonical SMILES for (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-amine is CC1=C(c2ccc(F)cc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(N)cc21.
What is the InChIKey of (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-amine?
The InChIKey is BPMDAHYOUSXTJA-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28F2N2O2/c1-18-25-14-23(31)8-11-26(25)34-28(27(18)20-2-6-22(30)7-3-20)21-4-9-24(10-5-21)33-13-12-32-16-19(15-29)17-32/h2-11,14,19,28H,12-13,15-17,31H2,1H3/t28-/m0/s1.
What are the key properties of (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-amine?
(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-amine has a molecular weight of 462.54 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-amine is sourced from PubChem (CID 155546055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).