(2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone

C12H14BrFN2O — CID 172646777

IUPAC(2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
SMILESCN(C)C1CN(C(=O)c2cccc(F)c2Br)C1
InChIInChI=1S/C12H14BrFN2O/c1-15(2)8-6-16(7-8)12(17)9-4-3-5-10(14)11(9)13/h3-5,8H,6-7H2,1-2H3
InChIKeyRVFLOVWQDAFXFW-UHFFFAOYSA-N
MW301.16 g/mol
LogP1.97
Rot. Bonds2

About (2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone

(2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone (PubChem CID 172646777) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is (2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
PubChem CID172646777
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name(2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
SMILESCN(C)C1CN(C(=O)c2cccc(F)c2Br)C1
InChIInChI=1S/C12H14BrFN2O/c1-15(2)8-6-16(7-8)12(17)9-4-3-5-10(14)11(9)13/h3-5,8H,6-7H2,1-2H3
InChIKeyRVFLOVWQDAFXFW-UHFFFAOYSA-N
XLogP1.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(dimethylamino)azetidin-1-yl]-(2-fluoro-3-iodophenyl)methanone
CID 172646755
(2-bromo-3-fluorophenyl)-(2,5-dihydropyrrol-1-yl)methanone
CID 131086480
[3-(dimethylamino)azetidin-1-yl]-(2-fluoro-6-iodophenyl)methanone
CID 172646736
(2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102958136
(2-bromo-3-fluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102932978
[3-(dimethylamino)azetidin-1-yl]-(2-fluoro-5-iodophenyl)methanone
CID 172646753
(4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
CID 172646801
[3-(dimethylamino)pyrrolidin-1-yl]-[2-(ethylamino)-3-fluorophenyl]methanone
CID 63174935
(2-bromo-6-methoxyphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
CID 172646795
[3-(dimethylamino)azetidin-1-yl]-(4-fluoro-2-iodophenyl)methanone
CID 172646725
(2-amino-3-pyridinyl)-[3-(dimethylamino)azetidin-1-yl]methanone
CID 171527020
[4-(dimethylamino)piperidin-1-yl]-[3-fluoro-2-(methylamino)phenyl]methanone
CID 62660653

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone?
The IUPAC name of (2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone (CID 172646777) is (2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone?
The canonical SMILES for (2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone is CN(C)C1CN(C(=O)c2cccc(F)c2Br)C1.
What is the InChIKey of (2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone?
The InChIKey is RVFLOVWQDAFXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c1-15(2)8-6-16(7-8)12(17)9-4-3-5-10(14)11(9)13/h3-5,8H,6-7H2,1-2H3.
What are the key properties of (2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone?
(2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone has a molecular weight of 301.16 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone is sourced from PubChem (CID 172646777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).