2-chloro-1-(7-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C14H17ClFNO — CID 166409008

IUPAC2-chloro-1-(7-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(C)C1c2cc(F)ccc2CCN1C(=O)CCl
InChIInChI=1S/C14H17ClFNO/c1-9(2)14-12-7-11(16)4-3-10(12)5-6-17(14)13(18)8-15/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyOWBWWFNNMZYRBV-UHFFFAOYSA-N
MW269.75 g/mol
LogP3.15
Rot. Bonds2

About 2-chloro-1-(7-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-chloro-1-(7-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 166409008) has the molecular formula C14H17ClFNO and a molecular weight of 269.75 g/mol. Its IUPAC name is 2-chloro-1-(7-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(7-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID166409008
Molecular FormulaC14H17ClFNO
Molecular Weight269.75 g/mol
Exact Mass269.10
IUPAC Name2-chloro-1-(7-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(C)C1c2cc(F)ccc2CCN1C(=O)CCl
InChIInChI=1S/C14H17ClFNO/c1-9(2)14-12-7-11(16)4-3-10(12)5-6-17(14)13(18)8-15/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyOWBWWFNNMZYRBV-UHFFFAOYSA-N
XLogP3.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4961822
2-Chloro-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 4264695
2-Chloro-1-[4-(1-phenylethyl)piperazin-1-yl]ethan-1-one hydrochloride
CID 16196748
2-Chloro-1-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)ethan-1-one
CID 2454968
1-[1-(2,2-Diphenylethyl)-6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
CID 44395896
2-Acetyl-1,2,3,4-tetrahydroisoquinoline
CID 600215
1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 12391067
3-Chloro-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
CID 246427
3-Methyl-1-(2-1,2,3,4-tetrahydroisoquinolyl)butan-1-one
CID 2904069
GIA-UNK-20b63697-6
CID 154856875
NIR-THE-c331be7a-6
CID 154856884
2-chloro-N-(diphenylmethyl)-N-methylacetamide
CID 2453623

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(7-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(7-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 166409008) is 2-chloro-1-(7-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(7-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(7-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(C)C1c2cc(F)ccc2CCN1C(=O)CCl.
What is the InChIKey of 2-chloro-1-(7-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is OWBWWFNNMZYRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO/c1-9(2)14-12-7-11(16)4-3-10(12)5-6-17(14)13(18)8-15/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of 2-chloro-1-(7-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-chloro-1-(7-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 269.75 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(7-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 166409008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).