2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline

C16H14BrF2N — CID 106268410

IUPAC2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc(Br)c(F)c1CN1CCc2ccccc2C1
InChIInChI=1S/C16H14BrF2N/c17-14-5-6-15(18)13(16(14)19)10-20-8-7-11-3-1-2-4-12(11)9-20/h1-6H,7-10H2
InChIKeySCFVZZPCBCITAE-UHFFFAOYSA-N
MW338.20 g/mol
LogP4.29
Rot. Bonds2

About 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline

2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 106268410) has the molecular formula C16H14BrF2N and a molecular weight of 338.20 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID106268410
Molecular FormulaC16H14BrF2N
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc(Br)c(F)c1CN1CCc2ccccc2C1
InChIInChI=1S/C16H14BrF2N/c17-14-5-6-15(18)13(16(14)19)10-20-8-7-11-3-1-2-4-12(11)9-20/h1-6H,7-10H2
InChIKeySCFVZZPCBCITAE-UHFFFAOYSA-N
XLogP4.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 106264362
4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 106268987
2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol
CID 107740197
4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one
CID 106269267
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3353508
1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-3-amine
CID 106264844
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine
CID 114237818
1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroindol-5-amine
CID 106264339
1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroindol-6-amine
CID 106264340
[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-fluorophenyl]methanamine
CID 107878026
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-ol
CID 106268702
3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 106269097

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 106268410) is 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline is Fc1ccc(Br)c(F)c1CN1CCc2ccccc2C1.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is SCFVZZPCBCITAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2N/c17-14-5-6-15(18)13(16(14)19)10-20-8-7-11-3-1-2-4-12(11)9-20/h1-6H,7-10H2.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 338.20 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 106268410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).