3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline

C11H14FN — CID 91043961

IUPAC3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCC1c2ccccc2CC(F)N1C
InChIInChI=1S/C11H14FN/c1-8-10-6-4-3-5-9(10)7-11(12)13(8)2/h3-6,8,11H,7H2,1-2H3
InChIKeyARTOEBNOVZIHMC-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.53
Rot. Bonds

About 3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline

3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 91043961) has the molecular formula C11H14FN and a molecular weight of 179.24 g/mol. Its IUPAC name is 3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
PubChem CID91043961
Molecular FormulaC11H14FN
Molecular Weight179.24 g/mol
Exact Mass179.11
IUPAC Name3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCC1c2ccccc2CC(F)N1C
InChIInChI=1S/C11H14FN/c1-8-10-6-4-3-5-9(10)7-11(12)13(8)2/h3-6,8,11H,7H2,1-2H3
InChIKeyARTOEBNOVZIHMC-UHFFFAOYSA-N
XLogP2.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trifluoro-3,4-dihydro-1H-isoquinoline
CID 57181107
1,2-dimethyl-1,3-dihydroisoindole
CID 14708634
carbon monoxide;chromium;(1R,2R)-1-fluoro-2-methyl-2,3-dihydro-1H-indene
CID 11087375
(1S)-1-methyl-2,3-dihydro-1H-inden-2-ol
CID 89059414
(1R,2R)-1-fluoro-2-methylsulfanyl-2,3-dihydro-1H-indene
CID 14113346
(1R)-2-hydroxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 14951933
1-methyl-3,4-dihydro-1H-isoquinolin-2-amine
CID 23043046
2-cyclopropyl-1-methyl-1,3-dihydroisoindole
CID 12953710
(1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 163388945
(1S,2S)-1,2-dimethyl-2,3-dihydro-1H-indene;ethane;methane
CID 157409915
(2S)-1-fluoro-2,3-dihydro-1H-inden-2-amine
CID 143629667
(1S)-2-methyl-2,3-dihydro-1H-inden-1-amine
CID 59444842

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline (CID 91043961) is 3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline is CC1c2ccccc2CC(F)N1C.
What is the InChIKey of 3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ARTOEBNOVZIHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN/c1-8-10-6-4-3-5-9(10)7-11(12)13(8)2/h3-6,8,11H,7H2,1-2H3.
What are the key properties of 3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline?
3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 179.24 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 91043961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).