1-(difluoromethyl)-2-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline

C18H19F2N — CID 170781987

IUPAC1-(difluoromethyl)-2-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(N2CCc3ccccc3C2C(F)F)cc1C
InChIInChI=1S/C18H19F2N/c1-12-7-8-15(11-13(12)2)21-10-9-14-5-3-4-6-16(14)17(21)18(19)20/h3-8,11,17-18H,9-10H2,1-2H3
InChIKeyBWRUCXJCHPYGTF-UHFFFAOYSA-N
MW287.35 g/mol
LogP4.67
Rot. Bonds2

About 1-(difluoromethyl)-2-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline

1-(difluoromethyl)-2-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 170781987) has the molecular formula C18H19F2N and a molecular weight of 287.35 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(difluoromethyl)-2-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID170781987
Molecular FormulaC18H19F2N
Molecular Weight287.35 g/mol
Exact Mass287.15
IUPAC Name1-(difluoromethyl)-2-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(N2CCc3ccccc3C2C(F)F)cc1C
InChIInChI=1S/C18H19F2N/c1-12-7-8-15(11-13(12)2)21-10-9-14-5-3-4-6-16(14)17(21)18(19)20/h3-8,11,17-18H,9-10H2,1-2H3
InChIKeyBWRUCXJCHPYGTF-UHFFFAOYSA-N
XLogP4.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(difluoromethyl)-2-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline (CID 170781987) is 1-(difluoromethyl)-2-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(difluoromethyl)-2-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(difluoromethyl)-2-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline is Cc1ccc(N2CCc3ccccc3C2C(F)F)cc1C.
What is the InChIKey of 1-(difluoromethyl)-2-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is BWRUCXJCHPYGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N/c1-12-7-8-15(11-13(12)2)21-10-9-14-5-3-4-6-16(14)17(21)18(19)20/h3-8,11,17-18H,9-10H2,1-2H3.
What are the key properties of 1-(difluoromethyl)-2-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline?
1-(difluoromethyl)-2-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 287.35 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-(3,4-dimethylphenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 170781987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).