(5-bromo-1,3-dihydroisoindol-2-yl)-(3,3-difluorocyclobutyl)methanone

C13H12BrF2NO — CID 137387454

IUPAC(5-bromo-1,3-dihydroisoindol-2-yl)-(3,3-difluorocyclobutyl)methanone
SMILESO=C(C1CC(F)(F)C1)N1Cc2ccc(Br)cc2C1
InChIInChI=1S/C13H12BrF2NO/c14-11-2-1-8-6-17(7-9(8)3-11)12(18)10-4-13(15,16)5-10/h1-3,10H,4-7H2
InChIKeyAOCSYTSPQOLAJN-UHFFFAOYSA-N
MW316.14 g/mol
LogP3.34
Rot. Bonds1

About (5-bromo-1,3-dihydroisoindol-2-yl)-(3,3-difluorocyclobutyl)methanone

(5-bromo-1,3-dihydroisoindol-2-yl)-(3,3-difluorocyclobutyl)methanone (PubChem CID 137387454) has the molecular formula C13H12BrF2NO and a molecular weight of 316.14 g/mol. Its IUPAC name is (5-bromo-1,3-dihydroisoindol-2-yl)-(3,3-difluorocyclobutyl)methanone.

Molecular Properties

Compound Name(5-bromo-1,3-dihydroisoindol-2-yl)-(3,3-difluorocyclobutyl)methanone
PubChem CID137387454
Molecular FormulaC13H12BrF2NO
Molecular Weight316.14 g/mol
Exact Mass315.01
IUPAC Name(5-bromo-1,3-dihydroisoindol-2-yl)-(3,3-difluorocyclobutyl)methanone
SMILESO=C(C1CC(F)(F)C1)N1Cc2ccc(Br)cc2C1
InChIInChI=1S/C13H12BrF2NO/c14-11-2-1-8-6-17(7-9(8)3-11)12(18)10-4-13(15,16)5-10/h1-3,10H,4-7H2
InChIKeyAOCSYTSPQOLAJN-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

US10662159, Example 8
CID 138619137
(2S,3S)-2-amino-1-(5-bromoisoindolin-2-yl)-3-methylpentan-1-one
CID 44560551
5-Bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 23158169
6-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 46942008
1-[2-(4-Bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 13496916
1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone
CID 21220347
5-Bromo-2-(4-fluorobenzyl)-2,3-dihydroisoindol-1-one
CID 22031053
1H-Isoindol-1-one, 5-bromo-2-(2,2-difluoroethyl)-2,3-dihydro-
CID 23158111
5-bromo-2-(1,2-difluoropropan-2-yl)-3H-isoindol-1-one
CID 23158309
5-bromo-2-(1,3-difluoropropan-2-yl)-3H-isoindol-1-one
CID 23158317
5-bromo-2-(3-fluoropropyl)-3H-isoindol-1-one
CID 23158333
5-Bromo-2-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-isoindol-1-one
CID 59420755

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1,3-dihydroisoindol-2-yl)-(3,3-difluorocyclobutyl)methanone?
The IUPAC name of (5-bromo-1,3-dihydroisoindol-2-yl)-(3,3-difluorocyclobutyl)methanone (CID 137387454) is (5-bromo-1,3-dihydroisoindol-2-yl)-(3,3-difluorocyclobutyl)methanone.
What is the SMILES notation for (5-bromo-1,3-dihydroisoindol-2-yl)-(3,3-difluorocyclobutyl)methanone?
The canonical SMILES for (5-bromo-1,3-dihydroisoindol-2-yl)-(3,3-difluorocyclobutyl)methanone is O=C(C1CC(F)(F)C1)N1Cc2ccc(Br)cc2C1.
What is the InChIKey of (5-bromo-1,3-dihydroisoindol-2-yl)-(3,3-difluorocyclobutyl)methanone?
The InChIKey is AOCSYTSPQOLAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NO/c14-11-2-1-8-6-17(7-9(8)3-11)12(18)10-4-13(15,16)5-10/h1-3,10H,4-7H2.
What are the key properties of (5-bromo-1,3-dihydroisoindol-2-yl)-(3,3-difluorocyclobutyl)methanone?
(5-bromo-1,3-dihydroisoindol-2-yl)-(3,3-difluorocyclobutyl)methanone has a molecular weight of 316.14 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1,3-dihydroisoindol-2-yl)-(3,3-difluorocyclobutyl)methanone is sourced from PubChem (CID 137387454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).