5-bromo-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinoline

C12H14BrF2N — CID 58317935

IUPAC5-bromo-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinoline
SMILESCC(F)(F)CN1CCc2c(Br)cccc2C1
InChIInChI=1S/C12H14BrF2N/c1-12(14,15)8-16-6-5-10-9(7-16)3-2-4-11(10)13/h2-4H,5-8H2,1H3
InChIKeyLRCHGVZHBDZKSH-UHFFFAOYSA-N
MW290.15 g/mol
LogP3.46
Rot. Bonds2

About 5-bromo-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinoline

5-bromo-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 58317935) has the molecular formula C12H14BrF2N and a molecular weight of 290.15 g/mol. Its IUPAC name is 5-bromo-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-bromo-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinoline
PubChem CID58317935
Molecular FormulaC12H14BrF2N
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name5-bromo-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinoline
SMILESCC(F)(F)CN1CCc2c(Br)cccc2C1
InChIInChI=1S/C12H14BrF2N/c1-12(14,15)8-16-6-5-10-9(7-16)3-2-4-11(10)13/h2-4H,5-8H2,1H3
InChIKeyLRCHGVZHBDZKSH-UHFFFAOYSA-N
XLogP3.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-Bromo-1,2,3,4-tetrahydroisoquinoline
CID 10729255
5-Bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline
CID 5067706
6-Bromo-1,2,3,4-tetrahydroisoquinoline
CID 15885183
3-Trifluoromethyl-7-bromo-1,2,3,4-tetrahydroisoquinoline
CID 10401405
7-Bromo-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 10514405
(R)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10610273
(S)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10776652
7-Bromo-3-difluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 11500379
8-Bromo-1,2,3,4-tetrahydroisoquinoline
CID 12630420
5-Bromo-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 14528785
5-Bromo-1-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 12089216
6-bromo-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline
CID 88916013

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-bromo-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinoline (CID 58317935) is 5-bromo-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-bromo-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-bromo-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinoline is CC(F)(F)CN1CCc2c(Br)cccc2C1.
What is the InChIKey of 5-bromo-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is LRCHGVZHBDZKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2N/c1-12(14,15)8-16-6-5-10-9(7-16)3-2-4-11(10)13/h2-4H,5-8H2,1H3.
What are the key properties of 5-bromo-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinoline?
5-bromo-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 290.15 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 58317935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).