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

C21H20F4INO — CID 58483541

IUPAC(3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
SMILESCCCCC1(F)CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1
InChIInChI=1S/C21H20F4INO/c1-2-3-8-21(25)11-27(12-21)20(28)15-6-7-17(22)19(24)16(15)9-13-4-5-14(26)10-18(13)23/h4-7,10H,2-3,8-9,11-12H2,1H3
InChIKeyFIXKUVAOLAAJGQ-UHFFFAOYSA-N
MW505.29 g/mol
LogP5.65
Rot. Bonds6

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

(3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone (PubChem CID 58483541) has the molecular formula C21H20F4INO and a molecular weight of 505.29 g/mol. Its IUPAC name is (3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone.

Molecular Properties

Compound Name(3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
PubChem CID58483541
Molecular FormulaC21H20F4INO
Molecular Weight505.29 g/mol
Exact Mass505.05
IUPAC Name(3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
SMILESCCCCC1(F)CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1
InChIInChI=1S/C21H20F4INO/c1-2-3-8-21(25)11-27(12-21)20(28)15-6-7-17(22)19(24)16(15)9-13-4-5-14(26)10-18(13)23/h4-7,10H,2-3,8-9,11-12H2,1H3
InChIKeyFIXKUVAOLAAJGQ-UHFFFAOYSA-N
XLogP5.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.29
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
CID 58483538
[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-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
CID 58222193
[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
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(triazol-1-ylmethyl)azetidin-1-yl]methanone
CID 58222294
tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate
CID 58222158

Frequently Asked Questions

What is the IUPAC name of (3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone?
The IUPAC name of (3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone (CID 58483541) is (3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone.
What is the SMILES notation for (3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone?
The canonical SMILES for (3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone is CCCCC1(F)CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1.
What is the InChIKey of (3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone?
The InChIKey is FIXKUVAOLAAJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4INO/c1-2-3-8-21(25)11-27(12-21)20(28)15-6-7-17(22)19(24)16(15)9-13-4-5-14(26)10-18(13)23/h4-7,10H,2-3,8-9,11-12H2,1H3.
What are the key properties of (3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone?
(3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone has a molecular weight of 505.29 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone is sourced from PubChem (CID 58483541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).