1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine

C18H19ClFNO3 — CID 56913519

IUPAC1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine
SMILESCOc1cccc(OC2CN(Cc3cc(F)c(OC)c(Cl)c3)C2)c1
InChIInChI=1S/C18H19ClFNO3/c1-22-13-4-3-5-14(8-13)24-15-10-21(11-15)9-12-6-16(19)18(23-2)17(20)7-12/h3-8,15H,9-11H2,1-2H3
InChIKeyVXPIHBVRRLBBJW-UHFFFAOYSA-N
MW351.81 g/mol
LogP3.76
Rot. Bonds6

About 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine

1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine (PubChem CID 56913519) has the molecular formula C18H19ClFNO3 and a molecular weight of 351.81 g/mol. Its IUPAC name is 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine.

Molecular Properties

Compound Name1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine
PubChem CID56913519
Molecular FormulaC18H19ClFNO3
Molecular Weight351.81 g/mol
Exact Mass351.10
IUPAC Name1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine
SMILESCOc1cccc(OC2CN(Cc3cc(F)c(OC)c(Cl)c3)C2)c1
InChIInChI=1S/C18H19ClFNO3/c1-22-13-4-3-5-14(8-13)24-15-10-21(11-15)9-12-6-16(19)18(23-2)17(20)7-12/h3-8,15H,9-11H2,1-2H3
InChIKeyVXPIHBVRRLBBJW-UHFFFAOYSA-N
XLogP3.76
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[[3-(3-methoxyphenoxy)azetidin-1-yl]methyl]phenoxy]methyl]pyridine
CID 77097732
3-(3-methoxyphenoxy)-1-[(2S)-3,3,3-trifluoro-2-methylpropyl]azetidine
CID 95727768
3-(3-methoxyphenoxy)-1-[(5-propylfuran-2-yl)methyl]azetidine
CID 77092593
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
4-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]oxypyridine
CID 97236462
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-methoxyphenoxy)azetidine
CID 124755241
4-[1-[(3-chlorophenyl)methyl]azetidin-3-yl]oxypyridine
CID 163353082
3-(3,4-difluorophenoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine
CID 134790701
2-[2-chloro-4-[[3-(3-methylphenoxy)azetidin-1-yl]methyl]phenoxy]acetamide
CID 56889989
1-(3-chloro-5-fluoro-4-methoxyphenyl)propan-2-amine
CID 117310361
1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
CID 70713874
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone
CID 70946485

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine?
The IUPAC name of 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine (CID 56913519) is 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine.
What is the SMILES notation for 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine?
The canonical SMILES for 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine is COc1cccc(OC2CN(Cc3cc(F)c(OC)c(Cl)c3)C2)c1.
What is the InChIKey of 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine?
The InChIKey is VXPIHBVRRLBBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO3/c1-22-13-4-3-5-14(8-13)24-15-10-21(11-15)9-12-6-16(19)18(23-2)17(20)7-12/h3-8,15H,9-11H2,1-2H3.
What are the key properties of 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine?
1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine has a molecular weight of 351.81 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine is sourced from PubChem (CID 56913519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).