4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline

C12H9ClF3NO — CID 106769394

IUPAC4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline
SMILESFC(F)(F)COc1ncc(CCl)c2ccccc12
InChIInChI=1S/C12H9ClF3NO/c13-5-8-6-17-11(18-7-12(14,15)16)10-4-2-1-3-9(8)10/h1-4,6H,5,7H2
InChIKeyVGIUNLGJTQYONZ-UHFFFAOYSA-N
MW275.66 g/mol
LogP3.91
Rot. Bonds3

About 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline

4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline (PubChem CID 106769394) has the molecular formula C12H9ClF3NO and a molecular weight of 275.66 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline
PubChem CID106769394
Molecular FormulaC12H9ClF3NO
Molecular Weight275.66 g/mol
Exact Mass275.03
IUPAC Name4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline
SMILESFC(F)(F)COc1ncc(CCl)c2ccccc12
InChIInChI=1S/C12H9ClF3NO/c13-5-8-6-17-11(18-7-12(14,15)16)10-4-2-1-3-9(8)10/h1-4,6H,5,7H2
InChIKeyVGIUNLGJTQYONZ-UHFFFAOYSA-N
XLogP3.91
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-(chloromethyl)isoquinoline
CID 106769446
1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline
CID 106769652
4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline
CID 106769529
N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine
CID 102740457
1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene
CID 112613555
1-[(3-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline
CID 106769651
1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline
CID 106769449
4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline
CID 106769460
4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline
CID 106769677
4-(2,2,2-trifluoroethoxy)phthalazin-1-amine
CID 119085942
4-(chloromethyl)-1-(2,4-dichlorophenoxy)isoquinoline
CID 106769528
4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline
CID 106769473

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline?
The IUPAC name of 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline (CID 106769394) is 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline.
What is the SMILES notation for 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline?
The canonical SMILES for 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline is FC(F)(F)COc1ncc(CCl)c2ccccc12.
What is the InChIKey of 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline?
The InChIKey is VGIUNLGJTQYONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO/c13-5-8-6-17-11(18-7-12(14,15)16)10-4-2-1-3-9(8)10/h1-4,6H,5,7H2.
What are the key properties of 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline?
4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline has a molecular weight of 275.66 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline is sourced from PubChem (CID 106769394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).