8-nitroso-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

C16H13F3N2O — CID 174641952

IUPAC8-nitroso-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESO=Nc1cccc2c1CN(c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C16H13F3N2O/c17-16(18,19)12-4-2-5-13(9-12)21-8-7-11-3-1-6-15(20-22)14(11)10-21/h1-6,9H,7-8,10H2
InChIKeyLHKKMWIGQVMKEX-UHFFFAOYSA-N
MW306.29 g/mol
LogP4.67
Rot. Bonds2

About 8-nitroso-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

8-nitroso-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 174641952) has the molecular formula C16H13F3N2O and a molecular weight of 306.29 g/mol. Its IUPAC name is 8-nitroso-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-nitroso-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
PubChem CID174641952
Molecular FormulaC16H13F3N2O
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name8-nitroso-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESO=Nc1cccc2c1CN(c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C16H13F3N2O/c17-16(18,19)12-4-2-5-13(9-12)21-8-7-11-3-1-6-15(20-22)14(11)10-21/h1-6,9H,7-8,10H2
InChIKeyLHKKMWIGQVMKEX-UHFFFAOYSA-N
XLogP4.67
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2341858
(1R)-1-phenyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 92953927
3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal
CID 86638388
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169354149
2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine
CID 43175754
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110554069
2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 133261944
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one
CID 66783577

Frequently Asked Questions

What is the IUPAC name of 8-nitroso-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-nitroso-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (CID 174641952) is 8-nitroso-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-nitroso-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-nitroso-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is O=Nc1cccc2c1CN(c1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of 8-nitroso-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is LHKKMWIGQVMKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O/c17-16(18,19)12-4-2-5-13(9-12)21-8-7-11-3-1-6-15(20-22)14(11)10-21/h1-6,9H,7-8,10H2.
What are the key properties of 8-nitroso-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
8-nitroso-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 306.29 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitroso-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 174641952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).