4-[(4,4-difluoro-2,3-dihydrochromen-6-yl)methyl]-8-methyl-1,2,3,4-tetrahydroisoquinoline

C20H21F2NO — CID 138580603

IUPAC4-[(4,4-difluoro-2,3-dihydrochromen-6-yl)methyl]-8-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCc1cccc2c1CNCC2Cc1ccc2c(c1)C(F)(F)CCO2
InChIInChI=1S/C20H21F2NO/c1-13-3-2-4-16-15(11-23-12-17(13)16)9-14-5-6-19-18(10-14)20(21,22)7-8-24-19/h2-6,10,15,23H,7-9,11-12H2,1H3
InChIKeyUZOIFHBOYLVDHF-UHFFFAOYSA-N
MW329.39 g/mol
LogP4.30
Rot. Bonds2

About 4-[(4,4-difluoro-2,3-dihydrochromen-6-yl)methyl]-8-methyl-1,2,3,4-tetrahydroisoquinoline

4-[(4,4-difluoro-2,3-dihydrochromen-6-yl)methyl]-8-methyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 138580603) has the molecular formula C20H21F2NO and a molecular weight of 329.39 g/mol. Its IUPAC name is 4-[(4,4-difluoro-2,3-dihydrochromen-6-yl)methyl]-8-methyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-[(4,4-difluoro-2,3-dihydrochromen-6-yl)methyl]-8-methyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID138580603
Molecular FormulaC20H21F2NO
Molecular Weight329.39 g/mol
Exact Mass329.16
IUPAC Name4-[(4,4-difluoro-2,3-dihydrochromen-6-yl)methyl]-8-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCc1cccc2c1CNCC2Cc1ccc2c(c1)C(F)(F)CCO2
InChIInChI=1S/C20H21F2NO/c1-13-3-2-4-16-15(11-23-12-17(13)16)9-14-5-6-19-18(10-14)20(21,22)7-8-24-19/h2-6,10,15,23H,7-9,11-12H2,1H3
InChIKeyUZOIFHBOYLVDHF-UHFFFAOYSA-N
XLogP4.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-difluoro-2,3-dihydrochromen-6-yl)methyl]-8-methyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4-[(4,4-difluoro-2,3-dihydrochromen-6-yl)methyl]-8-methyl-1,2,3,4-tetrahydroisoquinoline (CID 138580603) is 4-[(4,4-difluoro-2,3-dihydrochromen-6-yl)methyl]-8-methyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4-[(4,4-difluoro-2,3-dihydrochromen-6-yl)methyl]-8-methyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4-[(4,4-difluoro-2,3-dihydrochromen-6-yl)methyl]-8-methyl-1,2,3,4-tetrahydroisoquinoline is Cc1cccc2c1CNCC2Cc1ccc2c(c1)C(F)(F)CCO2.
What is the InChIKey of 4-[(4,4-difluoro-2,3-dihydrochromen-6-yl)methyl]-8-methyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is UZOIFHBOYLVDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO/c1-13-3-2-4-16-15(11-23-12-17(13)16)9-14-5-6-19-18(10-14)20(21,22)7-8-24-19/h2-6,10,15,23H,7-9,11-12H2,1H3.
What are the key properties of 4-[(4,4-difluoro-2,3-dihydrochromen-6-yl)methyl]-8-methyl-1,2,3,4-tetrahydroisoquinoline?
4-[(4,4-difluoro-2,3-dihydrochromen-6-yl)methyl]-8-methyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 329.39 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluoro-2,3-dihydrochromen-6-yl)methyl]-8-methyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 138580603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).