6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one

C11H12ClFN2O2 — CID 168640025

IUPAC6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(F)cc(NCC(O)CCl)cc21
InChIInChI=1S/C11H12ClFN2O2/c12-3-7(16)4-14-6-1-8-9(10(13)2-6)5-15-11(8)17/h1-2,7,14,16H,3-5H2,(H,15,17)
InChIKeyITTUNZDHXFTALE-UHFFFAOYSA-N
MW258.68 g/mol
LogP1.08
Rot. Bonds4

About 6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one

6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one (PubChem CID 168640025) has the molecular formula C11H12ClFN2O2 and a molecular weight of 258.68 g/mol. Its IUPAC name is 6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one
PubChem CID168640025
Molecular FormulaC11H12ClFN2O2
Molecular Weight258.68 g/mol
Exact Mass258.06
IUPAC Name6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(F)cc(NCC(O)CCl)cc21
InChIInChI=1S/C11H12ClFN2O2/c12-3-7(16)4-14-6-1-8-9(10(13)2-6)5-15-11(8)17/h1-2,7,14,16H,3-5H2,(H,15,17)
InChIKeyITTUNZDHXFTALE-UHFFFAOYSA-N
XLogP1.08
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one
CID 168639767
1-chloro-3-(3-chloro-4,5-difluoroanilino)propan-2-ol
CID 168637483
1-chloro-3-(4-ethoxy-3,5-difluoroanilino)propan-2-ol
CID 168640847
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853
5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one
CID 168640321
2,6-dibromo-4-[(3-chloro-2-hydroxypropyl)amino]phenol
CID 168636765
1-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol
CID 168637854
6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
CID 168640091
4-fluoro-6-methoxy-2,3-dihydroisoindol-1-one
CID 130064686
8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one
CID 168640185
1-chloro-3-[3-[(4-fluorophenyl)methoxy]anilino]propan-2-ol
CID 168639837

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one (CID 168640025) is 6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one is O=C1NCc2c(F)cc(NCC(O)CCl)cc21.
What is the InChIKey of 6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one?
The InChIKey is ITTUNZDHXFTALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O2/c12-3-7(16)4-14-6-1-8-9(10(13)2-6)5-15-11(8)17/h1-2,7,14,16H,3-5H2,(H,15,17).
What are the key properties of 6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one?
6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one has a molecular weight of 258.68 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 168640025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).