3-chloro-6,7,8-trifluoroisoquinoline

C9H3ClF3N — CID 165442306

IUPAC3-chloro-6,7,8-trifluoroisoquinoline
SMILESFc1cc2cc(Cl)ncc2c(F)c1F
InChIInChI=1S/C9H3ClF3N/c10-7-2-4-1-6(11)9(13)8(12)5(4)3-14-7/h1-3H
InChIKeyIOVBTUCHDMXUKJ-UHFFFAOYSA-N
MW217.58 g/mol
LogP3.31
Rot. Bonds

About 3-chloro-6,7,8-trifluoroisoquinoline

3-chloro-6,7,8-trifluoroisoquinoline (PubChem CID 165442306) has the molecular formula C9H3ClF3N and a molecular weight of 217.58 g/mol. Its IUPAC name is 3-chloro-6,7,8-trifluoroisoquinoline.

Molecular Properties

Compound Name3-chloro-6,7,8-trifluoroisoquinoline
PubChem CID165442306
Molecular FormulaC9H3ClF3N
Molecular Weight217.58 g/mol
Exact Mass216.99
IUPAC Name3-chloro-6,7,8-trifluoroisoquinoline
SMILESFc1cc2cc(Cl)ncc2c(F)c1F
InChIInChI=1S/C9H3ClF3N/c10-7-2-4-1-6(11)9(13)8(12)5(4)3-14-7/h1-3H
InChIKeyIOVBTUCHDMXUKJ-UHFFFAOYSA-N
XLogP3.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.58
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-6,7-difluoroisoquinoline
CID 103351553
3,7-dichloro-5-fluoroisoquinoline
CID 142492499
2-chloro-5-fluoro-N-methylpyridin-4-amine
CID 118992251
5,6,7-trifluoroquinazoline
CID 91514521
2-chloro-5-(3,4,5-trifluorophenyl)pyridine
CID 57229619
3-chloro-8-methoxyisoquinoline
CID 14589577
5-bromo-3-chloro-7-fluoroisoquinoline
CID 103351550
3-chloro-7-methyl-2,6-naphthyridine
CID 163219656
2-chloro-3,4,5-trifluoropyridine
CID 18698768
3-chloro-7-methylsulfanylisoquinoline
CID 171157638
2-(6-chloro-4-fluoro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 167425848
6-chloropyrido[3,4-d]pyrimidine
CID 22727455

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6,7,8-trifluoroisoquinoline?
The IUPAC name of 3-chloro-6,7,8-trifluoroisoquinoline (CID 165442306) is 3-chloro-6,7,8-trifluoroisoquinoline.
What is the SMILES notation for 3-chloro-6,7,8-trifluoroisoquinoline?
The canonical SMILES for 3-chloro-6,7,8-trifluoroisoquinoline is Fc1cc2cc(Cl)ncc2c(F)c1F.
What is the InChIKey of 3-chloro-6,7,8-trifluoroisoquinoline?
The InChIKey is IOVBTUCHDMXUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF3N/c10-7-2-4-1-6(11)9(13)8(12)5(4)3-14-7/h1-3H.
What are the key properties of 3-chloro-6,7,8-trifluoroisoquinoline?
3-chloro-6,7,8-trifluoroisoquinoline has a molecular weight of 217.58 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6,7,8-trifluoroisoquinoline is sourced from PubChem (CID 165442306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).