6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline

C21H21F4NO — CID 143447303

IUPAC6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESC=C(N1CCc2cc(OCc3ccccc3)ccc2C1)C(F)(F)C(C)(F)F
InChIInChI=1S/C21H21F4NO/c1-15(21(24,25)20(2,22)23)26-11-10-17-12-19(9-8-18(17)13-26)27-14-16-6-4-3-5-7-16/h3-9,12H,1,10-11,13-14H2,2H3
InChIKeyFDPHEPUAIQHKHU-UHFFFAOYSA-N
MW379.40 g/mol
LogP5.43
Rot. Bonds6

About 6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline

6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 143447303) has the molecular formula C21H21F4NO and a molecular weight of 379.40 g/mol. Its IUPAC name is 6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID143447303
Molecular FormulaC21H21F4NO
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Name6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESC=C(N1CCc2cc(OCc3ccccc3)ccc2C1)C(F)(F)C(C)(F)F
InChIInChI=1S/C21H21F4NO/c1-15(21(24,25)20(2,22)23)26-11-10-17-12-19(9-8-18(17)13-26)27-14-16-6-4-3-5-7-16/h3-9,12H,1,10-11,13-14H2,2H3
InChIKeyFDPHEPUAIQHKHU-UHFFFAOYSA-N
XLogP5.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.40
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482125
1-(methylamino)-3-(6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 155535049
2-benzyl-5-phenylmethoxy-1,3-dihydroisoindole
CID 171397259
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 151983150
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-phenylmethoxyphenyl)methanone
CID 27515102
3-amino-5-methyl-1-(7-phenylmethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-2-one;dihydrochloride
CID 22237975
tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11248636
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
N-[2-[6-[(4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]prop-2-enamide
CID 166411516

Frequently Asked Questions

What is the IUPAC name of 6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline (CID 143447303) is 6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline is C=C(N1CCc2cc(OCc3ccccc3)ccc2C1)C(F)(F)C(C)(F)F.
What is the InChIKey of 6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is FDPHEPUAIQHKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO/c1-15(21(24,25)20(2,22)23)26-11-10-17-12-19(9-8-18(17)13-26)27-14-16-6-4-3-5-7-16/h3-9,12H,1,10-11,13-14H2,2H3.
What are the key properties of 6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline?
6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 379.40 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 143447303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).