3-(difluoromethyl)isoquinoline

C10H7F2N — CID 90766283

IUPAC3-(difluoromethyl)isoquinoline
SMILESFC(F)c1cc2ccccc2cn1
InChIInChI=1S/C10H7F2N/c11-10(12)9-5-7-3-1-2-4-8(7)6-13-9/h1-6,10H
InChIKeyNNTWZHHDSNYEQG-UHFFFAOYSA-N
MW179.17 g/mol
LogP3.17
Rot. Bonds1

About 3-(difluoromethyl)isoquinoline

3-(difluoromethyl)isoquinoline (PubChem CID 90766283) has the molecular formula C10H7F2N and a molecular weight of 179.17 g/mol. Its IUPAC name is 3-(difluoromethyl)isoquinoline.

Molecular Properties

Compound Name3-(difluoromethyl)isoquinoline
PubChem CID90766283
Molecular FormulaC10H7F2N
Molecular Weight179.17 g/mol
Exact Mass179.05
IUPAC Name3-(difluoromethyl)isoquinoline
SMILESFC(F)c1cc2ccccc2cn1
InChIInChI=1S/C10H7F2N/c11-10(12)9-5-7-3-1-2-4-8(7)6-13-9/h1-6,10H
InChIKeyNNTWZHHDSNYEQG-UHFFFAOYSA-N
XLogP3.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)isoquinoline?
The IUPAC name of 3-(difluoromethyl)isoquinoline (CID 90766283) is 3-(difluoromethyl)isoquinoline.
What is the SMILES notation for 3-(difluoromethyl)isoquinoline?
The canonical SMILES for 3-(difluoromethyl)isoquinoline is FC(F)c1cc2ccccc2cn1.
What is the InChIKey of 3-(difluoromethyl)isoquinoline?
The InChIKey is NNTWZHHDSNYEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N/c11-10(12)9-5-7-3-1-2-4-8(7)6-13-9/h1-6,10H.
What are the key properties of 3-(difluoromethyl)isoquinoline?
3-(difluoromethyl)isoquinoline has a molecular weight of 179.17 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)isoquinoline is sourced from PubChem (CID 90766283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).