[3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone

C19H18F3IN2O2 — CID 58483538

IUPAC[3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
SMILESCOC1(CN)CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1
InChIInChI=1S/C19H18F3IN2O2/c1-27-19(8-24)9-25(10-19)18(26)13-4-5-15(20)17(22)14(13)6-11-2-3-12(23)7-16(11)21/h2-5,7H,6,8-10,24H2,1H3
InChIKeyVMLBXCRERVCICK-UHFFFAOYSA-N
MW490.26 g/mol
LogP3.10
Rot. Bonds5

About [3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone

[3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone (PubChem CID 58483538) has the molecular formula C19H18F3IN2O2 and a molecular weight of 490.26 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
PubChem CID58483538
Molecular FormulaC19H18F3IN2O2
Molecular Weight490.26 g/mol
Exact Mass490.04
IUPAC Name[3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
SMILESCOC1(CN)CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1
InChIInChI=1S/C19H18F3IN2O2/c1-27-19(8-24)9-25(10-19)18(26)13-4-5-15(20)17(22)14(13)6-11-2-3-12(23)7-16(11)21/h2-5,7H,6,8-10,24H2,1H3
InChIKeyVMLBXCRERVCICK-UHFFFAOYSA-N
XLogP3.10
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 58222272
(3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
CID 58483541
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone
CID 58222300
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone
CID 159680846
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[2-methyl-1-(propan-2-ylamino)propan-2-yl]azetidin-1-yl]methanone
CID 58483562
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-pyrrolidin-2-ylazetidin-1-yl)methanone
CID 58222142
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
CID 58222307
[3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
CID 58222195
2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde
CID 58222284
tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate
CID 58222158
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(triazol-1-ylmethyl)azetidin-1-yl]methanone
CID 58222294
[3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
CID 58222193

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone?
The IUPAC name of [3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone (CID 58483538) is [3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone?
The canonical SMILES for [3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone is COC1(CN)CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1.
What is the InChIKey of [3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone?
The InChIKey is VMLBXCRERVCICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3IN2O2/c1-27-19(8-24)9-25(10-19)18(26)13-4-5-15(20)17(22)14(13)6-11-2-3-12(23)7-16(11)21/h2-5,7H,6,8-10,24H2,1H3.
What are the key properties of [3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone?
[3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone has a molecular weight of 490.26 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone is sourced from PubChem (CID 58483538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).