5,8-difluoro-3,4-dihydro-1H-isochromen-4-amine

C9H9F2NO — CID 68804465

IUPAC5,8-difluoro-3,4-dihydro-1H-isochromen-4-amine
SMILESNC1COCc2c(F)ccc(F)c21
InChIInChI=1S/C9H9F2NO/c10-6-1-2-7(11)9-5(6)3-13-4-8(9)12/h1-2,8H,3-4,12H2
InChIKeyMGIWYIZHBUQBFU-UHFFFAOYSA-N
MW185.17 g/mol
LogP1.49
Rot. Bonds

About 5,8-difluoro-3,4-dihydro-1H-isochromen-4-amine

5,8-difluoro-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 68804465) has the molecular formula C9H9F2NO and a molecular weight of 185.17 g/mol. Its IUPAC name is 5,8-difluoro-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound Name5,8-difluoro-3,4-dihydro-1H-isochromen-4-amine
PubChem CID68804465
Molecular FormulaC9H9F2NO
Molecular Weight185.17 g/mol
Exact Mass185.07
IUPAC Name5,8-difluoro-3,4-dihydro-1H-isochromen-4-amine
SMILESNC1COCc2c(F)ccc(F)c21
InChIInChI=1S/C9H9F2NO/c10-6-1-2-7(11)9-5(6)3-13-4-8(9)12/h1-2,8H,3-4,12H2
InChIKeyMGIWYIZHBUQBFU-UHFFFAOYSA-N
XLogP1.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.17
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dihydro-1H-isochromen-1-ylmethyl)amine
CID 209070
((3S)-3,4-dihydro-1H-2-benzopyran-3-yl)methanamine
CID 97102720
2-(Benzyloxy)-1-phenylethan-1-amine
CID 357710
[2-(Ethoxymethyl)phenyl]methanamine
CID 16792336
3,4-dihydro-1H-2-benzopyran-4-amine hydrochloride
CID 17750402
(3,4-dihydro-1H-2-benzopyran-1-yl)methanamine hydrochloride
CID 44658136
(S)-2-(Benzyloxy)-1-phenylethan-1-amine
CID 357746
Isochroman-4-amine
CID 17750403
1-(4-Fluoro-2-((2-methoxyethoxy)methyl)phenyl)methanamine
CID 64764653
1-[4-Fluoro-2-(propoxymethyl)phenyl]methanamine
CID 64764840
(3,4-dihydro-1H-2-benzopyran-5-yl)methanamine
CID 82596472
(1R)-2-[(3-fluorophenyl)methoxy]-1-phenylethanamine
CID 11160917

Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of 5,8-difluoro-3,4-dihydro-1H-isochromen-4-amine (CID 68804465) is 5,8-difluoro-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for 5,8-difluoro-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for 5,8-difluoro-3,4-dihydro-1H-isochromen-4-amine is NC1COCc2c(F)ccc(F)c21.
What is the InChIKey of 5,8-difluoro-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is MGIWYIZHBUQBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO/c10-6-1-2-7(11)9-5(6)3-13-4-8(9)12/h1-2,8H,3-4,12H2.
What are the key properties of 5,8-difluoro-3,4-dihydro-1H-isochromen-4-amine?
5,8-difluoro-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 185.17 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 68804465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).