3-(4-chlorophenyl)-4-(difluoromethyl)isoquinoline

C16H10ClF2N — CID 11536590

IUPAC3-(4-chlorophenyl)-4-(difluoromethyl)isoquinoline
SMILESFC(F)c1c(-c2ccc(Cl)cc2)ncc2ccccc12
InChIInChI=1S/C16H10ClF2N/c17-12-7-5-10(6-8-12)15-14(16(18)19)13-4-2-1-3-11(13)9-20-15/h1-9,16H
InChIKeyFKEZCOCAMGVIBV-UHFFFAOYSA-N
MW289.71 g/mol
LogP5.49
Rot. Bonds2

About 3-(4-chlorophenyl)-4-(difluoromethyl)isoquinoline

3-(4-chlorophenyl)-4-(difluoromethyl)isoquinoline (PubChem CID 11536590) has the molecular formula C16H10ClF2N and a molecular weight of 289.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(difluoromethyl)isoquinoline.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(difluoromethyl)isoquinoline
PubChem CID11536590
Molecular FormulaC16H10ClF2N
Molecular Weight289.71 g/mol
Exact Mass289.05
IUPAC Name3-(4-chlorophenyl)-4-(difluoromethyl)isoquinoline
SMILESFC(F)c1c(-c2ccc(Cl)cc2)ncc2ccccc12
InChIInChI=1S/C16H10ClF2N/c17-12-7-5-10(6-8-12)15-14(16(18)19)13-4-2-1-3-11(13)9-20-15/h1-9,16H
InChIKeyFKEZCOCAMGVIBV-UHFFFAOYSA-N
XLogP5.49
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.71
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(difluoromethyl)isoquinoline?
The IUPAC name of 3-(4-chlorophenyl)-4-(difluoromethyl)isoquinoline (CID 11536590) is 3-(4-chlorophenyl)-4-(difluoromethyl)isoquinoline.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(difluoromethyl)isoquinoline?
The canonical SMILES for 3-(4-chlorophenyl)-4-(difluoromethyl)isoquinoline is FC(F)c1c(-c2ccc(Cl)cc2)ncc2ccccc12.
What is the InChIKey of 3-(4-chlorophenyl)-4-(difluoromethyl)isoquinoline?
The InChIKey is FKEZCOCAMGVIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2N/c17-12-7-5-10(6-8-12)15-14(16(18)19)13-4-2-1-3-11(13)9-20-15/h1-9,16H.
What are the key properties of 3-(4-chlorophenyl)-4-(difluoromethyl)isoquinoline?
3-(4-chlorophenyl)-4-(difluoromethyl)isoquinoline has a molecular weight of 289.71 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(difluoromethyl)isoquinoline is sourced from PubChem (CID 11536590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).