1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane

C23H28FN — CID 144608390

IUPAC1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane
SMILESCC(C)(F)c1ccccc1-c1nccc2ccccc12.CCCCC
InChIInChI=1S/C18H16FN.C5H12/c1-18(2,19)16-10-6-5-9-15(16)17-14-8-4-3-7-13(14)11-12-20-17;1-3-5-4-2/h3-12H,1-2H3;3-5H2,1-2H3
InChIKeyOPNJWWWRKTXFRN-UHFFFAOYSA-N
MW337.48 g/mol
LogP7.30
Rot. Bonds4

About 1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane

1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane (PubChem CID 144608390) has the molecular formula C23H28FN and a molecular weight of 337.48 g/mol. Its IUPAC name is 1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane.

Molecular Properties

Compound Name1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane
PubChem CID144608390
Molecular FormulaC23H28FN
Molecular Weight337.48 g/mol
Exact Mass337.22
IUPAC Name1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane
SMILESCC(C)(F)c1ccccc1-c1nccc2ccccc12.CCCCC
InChIInChI=1S/C18H16FN.C5H12/c1-18(2,19)16-10-6-5-9-15(16)17-14-8-4-3-7-13(14)11-12-20-17;1-3-5-4-2/h3-12H,1-2H3;3-5H2,1-2H3
InChIKeyOPNJWWWRKTXFRN-UHFFFAOYSA-N
XLogP7.30
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.48
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane?
The IUPAC name of 1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane (CID 144608390) is 1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane.
What is the SMILES notation for 1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane?
The canonical SMILES for 1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane is CC(C)(F)c1ccccc1-c1nccc2ccccc12.CCCCC.
What is the InChIKey of 1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane?
The InChIKey is OPNJWWWRKTXFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN.C5H12/c1-18(2,19)16-10-6-5-9-15(16)17-14-8-4-3-7-13(14)11-12-20-17;1-3-5-4-2/h3-12H,1-2H3;3-5H2,1-2H3.
What are the key properties of 1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane?
1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane has a molecular weight of 337.48 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane is sourced from PubChem (CID 144608390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).