1,2,3-trifluoro-3,4-dihydro-1H-isoquinoline

C9H8F3N — CID 57181107

IUPAC1,2,3-trifluoro-3,4-dihydro-1H-isoquinoline
SMILESFC1Cc2ccccc2C(F)N1F
InChIInChI=1S/C9H8F3N/c10-8-5-6-3-1-2-4-7(6)9(11)13(8)12/h1-4,8-9H,5H2
InChIKeyBXAXIHUVIYKPST-UHFFFAOYSA-N
MW187.16 g/mol
LogP2.69
Rot. Bonds

About 1,2,3-trifluoro-3,4-dihydro-1H-isoquinoline

1,2,3-trifluoro-3,4-dihydro-1H-isoquinoline (PubChem CID 57181107) has the molecular formula C9H8F3N and a molecular weight of 187.16 g/mol. Its IUPAC name is 1,2,3-trifluoro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1,2,3-trifluoro-3,4-dihydro-1H-isoquinoline
PubChem CID57181107
Molecular FormulaC9H8F3N
Molecular Weight187.16 g/mol
Exact Mass187.06
IUPAC Name1,2,3-trifluoro-3,4-dihydro-1H-isoquinoline
SMILESFC1Cc2ccccc2C(F)N1F
InChIInChI=1S/C9H8F3N/c10-8-5-6-3-1-2-4-7(6)9(11)13(8)12/h1-4,8-9H,5H2
InChIKeyBXAXIHUVIYKPST-UHFFFAOYSA-N
XLogP2.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 91043961
1-fluoro-2,3-dihydro-1H-inden-2-amine
CID 67549579
(2S)-1-fluoro-2,3-dihydro-1H-inden-2-amine
CID 143629667
bicyclo[4.2.0]octa-1,3,5-trien-7-amine
CID 2753029
2-chloro-2,3-dihydro-1H-inden-1-amine
CID 2794190
2,3-dihydro-1H-indene-1,2-diamine
CID 10986398
7-bicyclo[4.2.0]octa-1,3,5-trienylazanium
CID 4235727
(1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene
CID 102463756
(2-fluoro-2,3-dihydro-1H-inden-1-yl)methanamine
CID 66961474
(1R,2R)-1-fluoro-2-methylsulfanyl-2,3-dihydro-1H-indene
CID 14113346
(4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline
CID 7202580
(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-ol;hydrochloride
CID 122360167

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1,2,3-trifluoro-3,4-dihydro-1H-isoquinoline (CID 57181107) is 1,2,3-trifluoro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1,2,3-trifluoro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1,2,3-trifluoro-3,4-dihydro-1H-isoquinoline is FC1Cc2ccccc2C(F)N1F.
What is the InChIKey of 1,2,3-trifluoro-3,4-dihydro-1H-isoquinoline?
The InChIKey is BXAXIHUVIYKPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N/c10-8-5-6-3-1-2-4-7(6)9(11)13(8)12/h1-4,8-9H,5H2.
What are the key properties of 1,2,3-trifluoro-3,4-dihydro-1H-isoquinoline?
1,2,3-trifluoro-3,4-dihydro-1H-isoquinoline has a molecular weight of 187.16 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 57181107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).