(4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline

C16H16FN — CID 7202580

IUPAC(4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline
SMILESF[C@@H]1CN(Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C16H16FN/c17-16-12-18(10-13-6-2-1-3-7-13)11-14-8-4-5-9-15(14)16/h1-9,16H,10-12H2/t16-/m1/s1
InChIKeyVWVIVWYOXWQYAM-MRXNPFEDSA-N
MW241.31 g/mol
LogP3.71
Rot. Bonds2

About (4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline

(4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline (PubChem CID 7202580) has the molecular formula C16H16FN and a molecular weight of 241.31 g/mol. Its IUPAC name is (4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline
PubChem CID7202580
Molecular FormulaC16H16FN
Molecular Weight241.31 g/mol
Exact Mass241.13
IUPAC Name(4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline
SMILESF[C@@H]1CN(Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C16H16FN/c17-16-12-18(10-13-6-2-1-3-7-13)11-14-8-4-5-9-15(14)16/h1-9,16H,10-12H2/t16-/m1/s1
InChIKeyVWVIVWYOXWQYAM-MRXNPFEDSA-N
XLogP3.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline (CID 7202580) is (4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline is F[C@@H]1CN(Cc2ccccc2)Cc2ccccc21.
What is the InChIKey of (4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline?
The InChIKey is VWVIVWYOXWQYAM-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H16FN/c17-16-12-18(10-13-6-2-1-3-7-13)11-14-8-4-5-9-15(14)16/h1-9,16H,10-12H2/t16-/m1/s1.
What are the key properties of (4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline?
(4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline has a molecular weight of 241.31 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 7202580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).