6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride

C13H16ClF2NO — CID 162337640

IUPAC6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCl.FC1(F)C[C@H]1COc1ccc2c(c1)CCNC2
InChIInChI=1S/C13H15F2NO.ClH/c14-13(15)6-11(13)8-17-12-2-1-10-7-16-4-3-9(10)5-12;/h1-2,5,11,16H,3-4,6-8H2;1H/t11-;/m0./s1
InChIKeyBOOCUIHMLXPSRC-MERQFXBCSA-N
MW275.73 g/mol
LogP2.79
Rot. Bonds3

About 6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride

6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride (PubChem CID 162337640) has the molecular formula C13H16ClF2NO and a molecular weight of 275.73 g/mol. Its IUPAC name is 6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
PubChem CID162337640
Molecular FormulaC13H16ClF2NO
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCl.FC1(F)C[C@H]1COc1ccc2c(c1)CCNC2
InChIInChI=1S/C13H15F2NO.ClH/c14-13(15)6-11(13)8-17-12-2-1-10-7-16-4-3-9(10)5-12;/h1-2,5,11,16H,3-4,6-8H2;1H/t11-;/m0./s1
InChIKeyBOOCUIHMLXPSRC-MERQFXBCSA-N
XLogP2.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The IUPAC name of 6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride (CID 162337640) is 6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride.
What is the SMILES notation for 6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The canonical SMILES for 6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride is Cl.FC1(F)C[C@H]1COc1ccc2c(c1)CCNC2.
What is the InChIKey of 6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The InChIKey is BOOCUIHMLXPSRC-MERQFXBCSA-N. The full InChI is InChI=1S/C13H15F2NO.ClH/c14-13(15)6-11(13)8-17-12-2-1-10-7-16-4-3-9(10)5-12;/h1-2,5,11,16H,3-4,6-8H2;1H/t11-;/m0./s1.
What are the key properties of 6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride has a molecular weight of 275.73 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride is sourced from PubChem (CID 162337640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).