3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol

C29H31F2NO3 — CID 145102646

IUPAC3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2cc(F)ccc2C)COc2ccc(O)cc21.FCC1CN(CCOc2ccccc2)C1
InChIInChI=1S/C17H15FO2.C12H16FNO/c1-10-3-4-12(18)7-14(10)16-9-20-17-6-5-13(19)8-15(17)11(16)2;13-8-11-9-14(10-11)6-7-15-12-4-2-1-3-5-12/h3-8,19H,9H2,1-2H3;1-5,11H,6-10H2
InChIKeyYNQOEFRGDQRTDW-UHFFFAOYSA-N
MW479.57 g/mol
LogP6.13
Rot. Bonds6

About 3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol

3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 145102646) has the molecular formula C29H31F2NO3 and a molecular weight of 479.57 g/mol. Its IUPAC name is 3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

Compound Name3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol
PubChem CID145102646
Molecular FormulaC29H31F2NO3
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2cc(F)ccc2C)COc2ccc(O)cc21.FCC1CN(CCOc2ccccc2)C1
InChIInChI=1S/C17H15FO2.C12H16FNO/c1-10-3-4-12(18)7-14(10)16-9-20-17-6-5-13(19)8-15(17)11(16)2;13-8-11-9-14(10-11)6-7-15-12-4-2-1-3-5-12/h3-8,19H,9H2,1-2H3;1-5,11H,6-10H2
InChIKeyYNQOEFRGDQRTDW-UHFFFAOYSA-N
XLogP6.13
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(6-hydroxy-4-methyl-2H-chromen-3-yl)benzonitrile;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine
CID 144763231
(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol
CID 121409971
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol
CID 121410063
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 71609797
(2R)-3-(3,5-difluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol;(2S)-3-(3,5-difluorophenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
CID 159960870
2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 78132252
(2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 118364611
2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 71609987
benzoic acid;(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 87055832
4-[(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]benzoic acid
CID 121423245
(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybenzoic acid
CID 87055586
(2S)-3-(2-ethoxy-3-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
CID 121410090

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol?
The IUPAC name of 3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol (CID 145102646) is 3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol.
What is the SMILES notation for 3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol?
The canonical SMILES for 3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol is CC1=C(c2cc(F)ccc2C)COc2ccc(O)cc21.FCC1CN(CCOc2ccccc2)C1.
What is the InChIKey of 3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol?
The InChIKey is YNQOEFRGDQRTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO2.C12H16FNO/c1-10-3-4-12(18)7-14(10)16-9-20-17-6-5-13(19)8-15(17)11(16)2;13-8-11-9-14(10-11)6-7-15-12-4-2-1-3-5-12/h3-8,19H,9H2,1-2H3;1-5,11H,6-10H2.
What are the key properties of 3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol?
3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 479.57 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 145102646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).