5-chloro-7-(trifluoromethyl)-1,2-dihydroisoquinoline-1-carbaldehyde

C11H7ClF3NO — CID 174795661

IUPAC5-chloro-7-(trifluoromethyl)-1,2-dihydroisoquinoline-1-carbaldehyde
SMILESO=CC1NC=Cc2c(Cl)cc(C(F)(F)F)cc21
InChIInChI=1S/C11H7ClF3NO/c12-9-4-6(11(13,14)15)3-8-7(9)1-2-16-10(8)5-17/h1-5,10,16H
InChIKeyIZAVQDSXJQOTNV-UHFFFAOYSA-N
MW261.63 g/mol
LogP3.17
Rot. Bonds1

About 5-chloro-7-(trifluoromethyl)-1,2-dihydroisoquinoline-1-carbaldehyde

5-chloro-7-(trifluoromethyl)-1,2-dihydroisoquinoline-1-carbaldehyde (PubChem CID 174795661) has the molecular formula C11H7ClF3NO and a molecular weight of 261.63 g/mol. Its IUPAC name is 5-chloro-7-(trifluoromethyl)-1,2-dihydroisoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name5-chloro-7-(trifluoromethyl)-1,2-dihydroisoquinoline-1-carbaldehyde
PubChem CID174795661
Molecular FormulaC11H7ClF3NO
Molecular Weight261.63 g/mol
Exact Mass261.02
IUPAC Name5-chloro-7-(trifluoromethyl)-1,2-dihydroisoquinoline-1-carbaldehyde
SMILESO=CC1NC=Cc2c(Cl)cc(C(F)(F)F)cc21
InChIInChI=1S/C11H7ClF3NO/c12-9-4-6(11(13,14)15)3-8-7(9)1-2-16-10(8)5-17/h1-5,10,16H
InChIKeyIZAVQDSXJQOTNV-UHFFFAOYSA-N
XLogP3.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.63
LogP ≤ 53.17
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 5-chloro-7-(trifluoromethyl)-1,2-dihydroisoquinoline-1-carbaldehyde?
The IUPAC name of 5-chloro-7-(trifluoromethyl)-1,2-dihydroisoquinoline-1-carbaldehyde (CID 174795661) is 5-chloro-7-(trifluoromethyl)-1,2-dihydroisoquinoline-1-carbaldehyde.
What is the SMILES notation for 5-chloro-7-(trifluoromethyl)-1,2-dihydroisoquinoline-1-carbaldehyde?
The canonical SMILES for 5-chloro-7-(trifluoromethyl)-1,2-dihydroisoquinoline-1-carbaldehyde is O=CC1NC=Cc2c(Cl)cc(C(F)(F)F)cc21.
What is the InChIKey of 5-chloro-7-(trifluoromethyl)-1,2-dihydroisoquinoline-1-carbaldehyde?
The InChIKey is IZAVQDSXJQOTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO/c12-9-4-6(11(13,14)15)3-8-7(9)1-2-16-10(8)5-17/h1-5,10,16H.
What are the key properties of 5-chloro-7-(trifluoromethyl)-1,2-dihydroisoquinoline-1-carbaldehyde?
5-chloro-7-(trifluoromethyl)-1,2-dihydroisoquinoline-1-carbaldehyde has a molecular weight of 261.63 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(trifluoromethyl)-1,2-dihydroisoquinoline-1-carbaldehyde is sourced from PubChem (CID 174795661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).