1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline

C27H27BrF3NO — CID 131989040

IUPAC1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline
SMILESCC(C)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1(c1ccc(Br)cc1)C(F)F
InChIInChI=1S/C27H27BrF3NO/c1-26(2,31)18-32-15-14-20-16-23(33-17-19-6-4-3-5-7-19)12-13-24(20)27(32,25(29)30)21-8-10-22(28)11-9-21/h3-13,16,25H,14-15,17-18H2,1-2H3
InChIKeyYWCXBKBSLJNURQ-UHFFFAOYSA-N
MW518.42 g/mol
LogP7.14
Rot. Bonds7

About 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline

1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline (PubChem CID 131989040) has the molecular formula C27H27BrF3NO and a molecular weight of 518.42 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline
PubChem CID131989040
Molecular FormulaC27H27BrF3NO
Molecular Weight518.42 g/mol
Exact Mass517.12
IUPAC Name1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline
SMILESCC(C)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1(c1ccc(Br)cc1)C(F)F
InChIInChI=1S/C27H27BrF3NO/c1-26(2,31)18-32-15-14-20-16-23(33-17-19-6-4-3-5-7-19)12-13-24(20)27(32,25(29)30)21-8-10-22(28)11-9-21/h3-13,16,25H,14-15,17-18H2,1-2H3
InChIKeyYWCXBKBSLJNURQ-UHFFFAOYSA-N
XLogP7.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.42
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline with MolForge

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Related Compounds

2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid
CID 131988989
1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide
CID 162014888
4-(1-methyl-2-phenyl-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl)phenol
CID 10982720
5-[(3-bromophenyl)methoxy]-2,3-dihydro-1H-indene
CID 60645315
6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline
CID 143447303
6-methoxy-1-methyl-2-(4-methylphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinoline
CID 11123214
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
2'-methyl-6-phenylmethoxyspiro[1,2-dihydroindene-3,1'-cyclopropane]
CID 134164541
3-phenylmethoxy-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-one
CID 118324757
(3S,4R)-4-(4-bromophenyl)-3-(4-fluorophenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene
CID 170706342
7-[(4-fluorophenyl)methoxy]-1'-(2,2,2-trifluoroethyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]
CID 23361022
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline?
The IUPAC name of 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline (CID 131989040) is 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline is CC(C)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1(c1ccc(Br)cc1)C(F)F.
What is the InChIKey of 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline?
The InChIKey is YWCXBKBSLJNURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrF3NO/c1-26(2,31)18-32-15-14-20-16-23(33-17-19-6-4-3-5-7-19)12-13-24(20)27(32,25(29)30)21-8-10-22(28)11-9-21/h3-13,16,25H,14-15,17-18H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline?
1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline has a molecular weight of 518.42 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 131989040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).