7-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde

C10H9ClFNO — CID 83371104

IUPAC7-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde
SMILESO=CC1NCCc2c(F)cc(Cl)cc21
InChIInChI=1S/C10H9ClFNO/c11-6-3-8-7(9(12)4-6)1-2-13-10(8)5-14/h3-5,10,13H,1-2H2
InChIKeyWTSZUUSLWLBMSM-UHFFFAOYSA-N
MW213.64 g/mol
LogP1.86
Rot. Bonds1

About 7-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde

7-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde (PubChem CID 83371104) has the molecular formula C10H9ClFNO and a molecular weight of 213.64 g/mol. Its IUPAC name is 7-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name7-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde
PubChem CID83371104
Molecular FormulaC10H9ClFNO
Molecular Weight213.64 g/mol
Exact Mass213.04
IUPAC Name7-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde
SMILESO=CC1NCCc2c(F)cc(Cl)cc21
InChIInChI=1S/C10H9ClFNO/c11-6-3-8-7(9(12)4-6)1-2-13-10(8)5-14/h3-5,10,13H,1-2H2
InChIKeyWTSZUUSLWLBMSM-UHFFFAOYSA-N
XLogP1.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.64
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde?
The IUPAC name of 7-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde (CID 83371104) is 7-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde.
What is the SMILES notation for 7-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde?
The canonical SMILES for 7-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde is O=CC1NCCc2c(F)cc(Cl)cc21.
What is the InChIKey of 7-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde?
The InChIKey is WTSZUUSLWLBMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO/c11-6-3-8-7(9(12)4-6)1-2-13-10(8)5-14/h3-5,10,13H,1-2H2.
What are the key properties of 7-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde?
7-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde has a molecular weight of 213.64 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde is sourced from PubChem (CID 83371104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).