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

C10H10F3N — CID 172771527

IUPAC1-(difluoromethyl)-1-fluoro-3,4-dihydro-2H-isoquinoline
SMILESFC(F)C1(F)NCCc2ccccc21
InChIInChI=1S/C10H10F3N/c11-9(12)10(13)8-4-2-1-3-7(8)5-6-14-10/h1-4,9,14H,5-6H2
InChIKeyNACUXNWSTRKHCA-UHFFFAOYSA-N
MW201.19 g/mol
LogP2.22
Rot. Bonds1

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

1-(difluoromethyl)-1-fluoro-3,4-dihydro-2H-isoquinoline (PubChem CID 172771527) has the molecular formula C10H10F3N and a molecular weight of 201.19 g/mol. Its IUPAC name is 1-(difluoromethyl)-1-fluoro-3,4-dihydro-2H-isoquinoline.

Molecular Properties

Compound Name1-(difluoromethyl)-1-fluoro-3,4-dihydro-2H-isoquinoline
PubChem CID172771527
Molecular FormulaC10H10F3N
Molecular Weight201.19 g/mol
Exact Mass201.08
IUPAC Name1-(difluoromethyl)-1-fluoro-3,4-dihydro-2H-isoquinoline
SMILESFC(F)C1(F)NCCc2ccccc21
InChIInChI=1S/C10H10F3N/c11-9(12)10(13)8-4-2-1-3-7(8)5-6-14-10/h1-4,9,14H,5-6H2
InChIKeyNACUXNWSTRKHCA-UHFFFAOYSA-N
XLogP2.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 67224173
spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopentane]
CID 91557907
1,1-diphenyl-3,4-dihydro-2H-isoquinoline
CID 59396601
(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline
CID 99779575
1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline
CID 141431344
1,1-dimethoxy-3,4-dihydro-2H-isoquinoline
CID 66811083
1-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline
CID 86105368
(1R)-1-methyl-1-phenyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 10220811
3-chloro-3-fluoro-1,2-dihydroindene
CID 13405902
5-(difluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 80604311
2,3,4,5-tetrahydro-2-benzazepine-1,1-diol
CID 151467018
(3R)-spiro[1,2-dihydroindene-3,2'-pyrrolidine]
CID 96851281

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-1-fluoro-3,4-dihydro-2H-isoquinoline?
The IUPAC name of 1-(difluoromethyl)-1-fluoro-3,4-dihydro-2H-isoquinoline (CID 172771527) is 1-(difluoromethyl)-1-fluoro-3,4-dihydro-2H-isoquinoline.
What is the SMILES notation for 1-(difluoromethyl)-1-fluoro-3,4-dihydro-2H-isoquinoline?
The canonical SMILES for 1-(difluoromethyl)-1-fluoro-3,4-dihydro-2H-isoquinoline is FC(F)C1(F)NCCc2ccccc21.
What is the InChIKey of 1-(difluoromethyl)-1-fluoro-3,4-dihydro-2H-isoquinoline?
The InChIKey is NACUXNWSTRKHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N/c11-9(12)10(13)8-4-2-1-3-7(8)5-6-14-10/h1-4,9,14H,5-6H2.
What are the key properties of 1-(difluoromethyl)-1-fluoro-3,4-dihydro-2H-isoquinoline?
1-(difluoromethyl)-1-fluoro-3,4-dihydro-2H-isoquinoline has a molecular weight of 201.19 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-1-fluoro-3,4-dihydro-2H-isoquinoline is sourced from PubChem (CID 172771527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).