[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite

C15H12F3NO — CID 145405939

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite
SMILESFOc1cc(F)c(F)c(N2CCc3ccccc3C2)c1
InChIInChI=1S/C15H12F3NO/c16-13-7-12(20-18)8-14(15(13)17)19-6-5-10-3-1-2-4-11(10)9-19/h1-4,7-8H,5-6,9H2
InChIKeyRXZAKWBPKGVKMO-UHFFFAOYSA-N
MW279.26 g/mol
LogP3.79
Rot. Bonds2

About [3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite

[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite (PubChem CID 145405939) has the molecular formula C15H12F3NO and a molecular weight of 279.26 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite
PubChem CID145405939
Molecular FormulaC15H12F3NO
Molecular Weight279.26 g/mol
Exact Mass279.09
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite
SMILESFOc1cc(F)c(F)c(N2CCc3ccccc3C2)c1
InChIInChI=1S/C15H12F3NO/c16-13-7-12(20-18)8-14(15(13)17)19-6-5-10-3-1-2-4-11(10)9-19/h1-4,7-8H,5-6,9H2
InChIKeyRXZAKWBPKGVKMO-UHFFFAOYSA-N
XLogP3.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline
CID 62375892
2-[2,5-bis(methoxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline
CID 121260818
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid
CID 63077022
4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde
CID 114843862
2-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 141294642
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline
CID 80751448
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine
CID 63051592
[2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanamine
CID 107532137
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine
CID 84753459
2-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 21276884
5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 28908430

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite (CID 145405939) is [3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite is FOc1cc(F)c(F)c(N2CCc3ccccc3C2)c1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite?
The InChIKey is RXZAKWBPKGVKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO/c16-13-7-12(20-18)8-14(15(13)17)19-6-5-10-3-1-2-4-11(10)9-19/h1-4,7-8H,5-6,9H2.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite?
[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite has a molecular weight of 279.26 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite is sourced from PubChem (CID 145405939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).