2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine

C13H15F2NO — CID 122456819

IUPAC2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine
SMILESFC1(F)CNC([C@H]2OCCc3ccccc32)C1
InChIInChI=1S/C13H15F2NO/c14-13(15)7-11(16-8-13)12-10-4-2-1-3-9(10)5-6-17-12/h1-4,11-12,16H,5-8H2/t11?,12-/m0/s1
InChIKeyZNNHNGCRKAQCMI-KIYNQFGBSA-N
MW239.26 g/mol
LogP2.30
Rot. Bonds1

About 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine

2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine (PubChem CID 122456819) has the molecular formula C13H15F2NO and a molecular weight of 239.26 g/mol. Its IUPAC name is 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine.

Molecular Properties

Compound Name2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine
PubChem CID122456819
Molecular FormulaC13H15F2NO
Molecular Weight239.26 g/mol
Exact Mass239.11
IUPAC Name2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine
SMILESFC1(F)CNC([C@H]2OCCc3ccccc32)C1
InChIInChI=1S/C13H15F2NO/c14-13(15)7-11(16-8-13)12-10-4-2-1-3-9(10)5-6-17-12/h1-4,11-12,16H,5-8H2/t11?,12-/m0/s1
InChIKeyZNNHNGCRKAQCMI-KIYNQFGBSA-N
XLogP2.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine
CID 122456791
2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane
CID 145138544
3-[(1S)-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 122456651
3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 122456658
(2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine
CID 122456694
spiro[3,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-2,1'-cyclopentane]
CID 65102288
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol
CID 66040537
(2R)-2-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
CID 122456753
(2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 158515907
(2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 165068397

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine?
The IUPAC name of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine (CID 122456819) is 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine.
What is the SMILES notation for 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine?
The canonical SMILES for 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine is FC1(F)CNC([C@H]2OCCc3ccccc32)C1.
What is the InChIKey of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine?
The InChIKey is ZNNHNGCRKAQCMI-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H15F2NO/c14-13(15)7-11(16-8-13)12-10-4-2-1-3-9(10)5-6-17-12/h1-4,11-12,16H,5-8H2/t11?,12-/m0/s1.
What are the key properties of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine?
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine has a molecular weight of 239.26 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine is sourced from PubChem (CID 122456819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).