3-chloro-5-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline

C12H7ClF3N — CID 170554263

IUPAC3-chloro-5-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline
SMILESC=C(c1cccc2cnc(Cl)cc12)C(F)(F)F
InChIInChI=1S/C12H7ClF3N/c1-7(12(14,15)16)9-4-2-3-8-6-17-11(13)5-10(8)9/h2-6H,1H2
InChIKeyDLLMWSPOOKRGNS-UHFFFAOYSA-N
MW257.64 g/mol
LogP4.46
Rot. Bonds1

About 3-chloro-5-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline

3-chloro-5-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline (PubChem CID 170554263) has the molecular formula C12H7ClF3N and a molecular weight of 257.64 g/mol. Its IUPAC name is 3-chloro-5-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline.

Molecular Properties

Compound Name3-chloro-5-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline
PubChem CID170554263
Molecular FormulaC12H7ClF3N
Molecular Weight257.64 g/mol
Exact Mass257.02
IUPAC Name3-chloro-5-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline
SMILESC=C(c1cccc2cnc(Cl)cc12)C(F)(F)F
InChIInChI=1S/C12H7ClF3N/c1-7(12(14,15)16)9-4-2-3-8-6-17-11(13)5-10(8)9/h2-6H,1H2
InChIKeyDLLMWSPOOKRGNS-UHFFFAOYSA-N
XLogP4.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3,5-dichloroisoquinoline
CID 103351538
2,6-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)pyridine
CID 86664620
1,3-bis(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 150115521
1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 67427586
tert-butyl 3-(3-chloroisoquinolin-5-yl)iminobutanoate
CID 91488667
3,7-dichloro-5-fluoroisoquinoline
CID 142492499
4-(3-chloroisoquinolin-5-yl)sulfonylmorpholine
CID 102039271
1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone
CID 139628871
3-chloro-8-methoxyisoquinoline
CID 14589577
8-chloro-3-(trifluoromethyl)isoquinoline
CID 165441282
5-bromo-3-chloro-7-fluoroisoquinoline
CID 103351550
(3-chloro-6-methoxyisoquinolin-5-yl)boronic acid
CID 168880108

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline?
The IUPAC name of 3-chloro-5-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline (CID 170554263) is 3-chloro-5-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline.
What is the SMILES notation for 3-chloro-5-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline?
The canonical SMILES for 3-chloro-5-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline is C=C(c1cccc2cnc(Cl)cc12)C(F)(F)F.
What is the InChIKey of 3-chloro-5-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline?
The InChIKey is DLLMWSPOOKRGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N/c1-7(12(14,15)16)9-4-2-3-8-6-17-11(13)5-10(8)9/h2-6H,1H2.
What are the key properties of 3-chloro-5-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline?
3-chloro-5-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline has a molecular weight of 257.64 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline is sourced from PubChem (CID 170554263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).