3-(2,2-difluoroethyl)-1-phenylisoquinoline

C17H13F2N — CID 58852769

IUPAC3-(2,2-difluoroethyl)-1-phenylisoquinoline
SMILESFC(F)Cc1cc2ccccc2c(-c2ccccc2)n1
InChIInChI=1S/C17H13F2N/c18-16(19)11-14-10-13-8-4-5-9-15(13)17(20-14)12-6-2-1-3-7-12/h1-10,16H,11H2
InChIKeyCCOPKVDUCMQLRH-UHFFFAOYSA-N
MW269.29 g/mol
LogP4.71
Rot. Bonds3

About 3-(2,2-difluoroethyl)-1-phenylisoquinoline

3-(2,2-difluoroethyl)-1-phenylisoquinoline (PubChem CID 58852769) has the molecular formula C17H13F2N and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-1-phenylisoquinoline.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-1-phenylisoquinoline
PubChem CID58852769
Molecular FormulaC17H13F2N
Molecular Weight269.29 g/mol
Exact Mass269.10
IUPAC Name3-(2,2-difluoroethyl)-1-phenylisoquinoline
SMILESFC(F)Cc1cc2ccccc2c(-c2ccccc2)n1
InChIInChI=1S/C17H13F2N/c18-16(19)11-14-10-13-8-4-5-9-15(13)17(20-14)12-6-2-1-3-7-12/h1-10,16H,11H2
InChIKeyCCOPKVDUCMQLRH-UHFFFAOYSA-N
XLogP4.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-1-(3-fluorophenyl)isoquinoline
CID 140508145
3-bromo-1-phenylisoquinoline
CID 126560362
3-hexyl-1-(4-methylphenyl)isoquinoline
CID 139263476
CID 58995324
CID 58995324
3-ethyl-1-naphthalen-1-ylisoquinoline
CID 140508160
CID 58995285
CID 58995285
3-but-3-enyl-1-(4-methylphenyl)isoquinoline
CID 175496086
1-(3-phenylphenyl)-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]isoquinoline
CID 126578973
1-(difluoromethyl)-3-phenylisoquinoline
CID 158150441
carbanide;iridium;1-phenylisoquinoline
CID 166502152
1-(2,2-difluoroethyl)anthracene
CID 58435964
1-phenylphthalazine
CID 609624

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-1-phenylisoquinoline?
The IUPAC name of 3-(2,2-difluoroethyl)-1-phenylisoquinoline (CID 58852769) is 3-(2,2-difluoroethyl)-1-phenylisoquinoline.
What is the SMILES notation for 3-(2,2-difluoroethyl)-1-phenylisoquinoline?
The canonical SMILES for 3-(2,2-difluoroethyl)-1-phenylisoquinoline is FC(F)Cc1cc2ccccc2c(-c2ccccc2)n1.
What is the InChIKey of 3-(2,2-difluoroethyl)-1-phenylisoquinoline?
The InChIKey is CCOPKVDUCMQLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N/c18-16(19)11-14-10-13-8-4-5-9-15(13)17(20-14)12-6-2-1-3-7-12/h1-10,16H,11H2.
What are the key properties of 3-(2,2-difluoroethyl)-1-phenylisoquinoline?
3-(2,2-difluoroethyl)-1-phenylisoquinoline has a molecular weight of 269.29 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-1-phenylisoquinoline is sourced from PubChem (CID 58852769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).