5-bromo-2-[(2S)-3,3-dimethylbutan-2-yl]-7-fluoro-3H-isoindol-1-one

C14H17BrFNO — CID 170562095

IUPAC5-bromo-2-[(2S)-3,3-dimethylbutan-2-yl]-7-fluoro-3H-isoindol-1-one
SMILESC[C@H](N1Cc2cc(Br)cc(F)c2C1=O)C(C)(C)C
InChIInChI=1S/C14H17BrFNO/c1-8(14(2,3)4)17-7-9-5-10(15)6-11(16)12(9)13(17)18/h5-6,8H,7H2,1-4H3/t8-/m0/s1
InChIKeyNPRPZROLVRQIRA-QMMMGPOBSA-N
MW314.20 g/mol
LogP3.98
Rot. Bonds1

About 5-bromo-2-[(2S)-3,3-dimethylbutan-2-yl]-7-fluoro-3H-isoindol-1-one

5-bromo-2-[(2S)-3,3-dimethylbutan-2-yl]-7-fluoro-3H-isoindol-1-one (PubChem CID 170562095) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is 5-bromo-2-[(2S)-3,3-dimethylbutan-2-yl]-7-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[(2S)-3,3-dimethylbutan-2-yl]-7-fluoro-3H-isoindol-1-one
PubChem CID170562095
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name5-bromo-2-[(2S)-3,3-dimethylbutan-2-yl]-7-fluoro-3H-isoindol-1-one
SMILESC[C@H](N1Cc2cc(Br)cc(F)c2C1=O)C(C)(C)C
InChIInChI=1S/C14H17BrFNO/c1-8(14(2,3)4)17-7-9-5-10(15)6-11(16)12(9)13(17)18/h5-6,8H,7H2,1-4H3/t8-/m0/s1
InChIKeyNPRPZROLVRQIRA-QMMMGPOBSA-N
XLogP3.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-Bromo-N-methylphthalimide
CID 790105
1-(7-Bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one
CID 14957743
5-bromo-2,3-dihydro-1H-isoindol-1-one
CID 22607119
(3R,3aR,7aR)-2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060468
(3R,3aR,7aR)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060472
1-(6-Bromo-3,3-dimethyl-4-oxonaphthalen-1-yl)pyrrolidin-2-one
CID 14957746
4-Bromo-2-methylisoindolin-1-one
CID 21907534
6-Bromo-2,3-dihydro-1H-isoindol-1-one
CID 22220919
5-Bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 23158169
5-bromo-2-cyclopropyl-2,3-dihydro-1H-isoindol-1-one
CID 23158197
6-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 46942008
5-Bromo-7-fluoro-2,3-dihydro-1H-isoindol-1-one
CID 49758024

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2S)-3,3-dimethylbutan-2-yl]-7-fluoro-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-[(2S)-3,3-dimethylbutan-2-yl]-7-fluoro-3H-isoindol-1-one (CID 170562095) is 5-bromo-2-[(2S)-3,3-dimethylbutan-2-yl]-7-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[(2S)-3,3-dimethylbutan-2-yl]-7-fluoro-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[(2S)-3,3-dimethylbutan-2-yl]-7-fluoro-3H-isoindol-1-one is C[C@H](N1Cc2cc(Br)cc(F)c2C1=O)C(C)(C)C.
What is the InChIKey of 5-bromo-2-[(2S)-3,3-dimethylbutan-2-yl]-7-fluoro-3H-isoindol-1-one?
The InChIKey is NPRPZROLVRQIRA-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-8(14(2,3)4)17-7-9-5-10(15)6-11(16)12(9)13(17)18/h5-6,8H,7H2,1-4H3/t8-/m0/s1.
What are the key properties of 5-bromo-2-[(2S)-3,3-dimethylbutan-2-yl]-7-fluoro-3H-isoindol-1-one?
5-bromo-2-[(2S)-3,3-dimethylbutan-2-yl]-7-fluoro-3H-isoindol-1-one has a molecular weight of 314.20 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2S)-3,3-dimethylbutan-2-yl]-7-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 170562095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).