1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one

C13H14BrF2NO2 — CID 100706398

IUPAC1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)N1Cc2ccc(Br)cc2C1
InChIInChI=1S/C13H14BrF2NO2/c14-11-2-1-9-6-17(7-10(9)5-11)13(18)3-4-19-8-12(15)16/h1-2,5,12H,3-4,6-8H2
InChIKeyDRIFOPWWLWZGCI-UHFFFAOYSA-N
MW334.16 g/mol
LogP2.96
Rot. Bonds5

About 1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one

1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one (PubChem CID 100706398) has the molecular formula C13H14BrF2NO2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one
PubChem CID100706398
Molecular FormulaC13H14BrF2NO2
Molecular Weight334.16 g/mol
Exact Mass333.02
IUPAC Name1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)N1Cc2ccc(Br)cc2C1
InChIInChI=1S/C13H14BrF2NO2/c14-11-2-1-9-6-17(7-10(9)5-11)13(18)3-4-19-8-12(15)16/h1-2,5,12H,3-4,6-8H2
InChIKeyDRIFOPWWLWZGCI-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

US10662159, Example 8
CID 138619137
US10662159, Example 12
CID 138619211
US10662159, Example 15
CID 138619174
5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 100671081
1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone
CID 21220347
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide
CID 67238609
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide
CID 67238990
(5-Bromo-1,3-dihydroisoindol-2-yl)-(3,3-difluorocyclobutyl)methanone
CID 137387454
(5-Bromo-1,3-dihydroisoindol-2-yl)-(4,4-difluorocyclohexyl)methanone
CID 162424740
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide
CID 163259840
1-(5-Bromoisoindolin-2-yl)-2,2,2-trifluoroethanone
CID 166611427
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide
CID 170331225

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The IUPAC name of 1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one (CID 100706398) is 1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The canonical SMILES for 1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one is O=C(CCOCC(F)F)N1Cc2ccc(Br)cc2C1.
What is the InChIKey of 1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The InChIKey is DRIFOPWWLWZGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO2/c14-11-2-1-9-6-17(7-10(9)5-11)13(18)3-4-19-8-12(15)16/h1-2,5,12H,3-4,6-8H2.
What are the key properties of 1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one?
1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one has a molecular weight of 334.16 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-dihydroisoindol-2-yl)-3-(2,2-difluoroethoxy)propan-1-one is sourced from PubChem (CID 100706398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).