3-(bromomethyl)-4-(4,4,4-trifluorobutyl)isoquinoline

C14H13BrF3N — CID 126544815

IUPAC3-(bromomethyl)-4-(4,4,4-trifluorobutyl)isoquinoline
SMILESFC(F)(F)CCCc1c(CBr)ncc2ccccc12
InChIInChI=1S/C14H13BrF3N/c15-8-13-12(6-3-7-14(16,17)18)11-5-2-1-4-10(11)9-19-13/h1-2,4-5,9H,3,6-8H2
InChIKeyFAKHFAZIPBBWNZ-UHFFFAOYSA-N
MW332.16 g/mol
LogP5.01
Rot. Bonds4

About 3-(bromomethyl)-4-(4,4,4-trifluorobutyl)isoquinoline

3-(bromomethyl)-4-(4,4,4-trifluorobutyl)isoquinoline (PubChem CID 126544815) has the molecular formula C14H13BrF3N and a molecular weight of 332.16 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(4,4,4-trifluorobutyl)isoquinoline.

Molecular Properties

Compound Name3-(bromomethyl)-4-(4,4,4-trifluorobutyl)isoquinoline
PubChem CID126544815
Molecular FormulaC14H13BrF3N
Molecular Weight332.16 g/mol
Exact Mass331.02
IUPAC Name3-(bromomethyl)-4-(4,4,4-trifluorobutyl)isoquinoline
SMILESFC(F)(F)CCCc1c(CBr)ncc2ccccc12
InChIInChI=1S/C14H13BrF3N/c15-8-13-12(6-3-7-14(16,17)18)11-5-2-1-4-10(11)9-19-13/h1-2,4-5,9H,3,6-8H2
InChIKeyFAKHFAZIPBBWNZ-UHFFFAOYSA-N
XLogP5.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.16
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-(4,4,4-trifluorobutyl)isoquinoline?
The IUPAC name of 3-(bromomethyl)-4-(4,4,4-trifluorobutyl)isoquinoline (CID 126544815) is 3-(bromomethyl)-4-(4,4,4-trifluorobutyl)isoquinoline.
What is the SMILES notation for 3-(bromomethyl)-4-(4,4,4-trifluorobutyl)isoquinoline?
The canonical SMILES for 3-(bromomethyl)-4-(4,4,4-trifluorobutyl)isoquinoline is FC(F)(F)CCCc1c(CBr)ncc2ccccc12.
What is the InChIKey of 3-(bromomethyl)-4-(4,4,4-trifluorobutyl)isoquinoline?
The InChIKey is FAKHFAZIPBBWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N/c15-8-13-12(6-3-7-14(16,17)18)11-5-2-1-4-10(11)9-19-13/h1-2,4-5,9H,3,6-8H2.
What are the key properties of 3-(bromomethyl)-4-(4,4,4-trifluorobutyl)isoquinoline?
3-(bromomethyl)-4-(4,4,4-trifluorobutyl)isoquinoline has a molecular weight of 332.16 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(4,4,4-trifluorobutyl)isoquinoline is sourced from PubChem (CID 126544815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).