(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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Related Compounds

2,4-dibenzyl-3,4-dihydro-1H-isoquinoline
CID 135053737
(4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine
CID 129403964
2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 118072736
2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone
CID 146163387
tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 102580157
10-benzyl-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene;hydrochloride
CID 69032798
1-benzyl-4-fluoropiperidin-3-one
CID 83670241
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263019
2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol
CID 70345589
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
6-benzyl-4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 12737000

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).