2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid

C28H27BrF3NO3 — CID 131988989

IUPAC2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid
SMILESCC(C)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1(c1ccc(Br)cc1)C(F)(F)C(=O)O
InChIInChI=1S/C28H27BrF3NO3/c1-26(2,30)18-33-15-14-20-16-23(36-17-19-6-4-3-5-7-19)12-13-24(20)27(33,28(31,32)25(34)35)21-8-10-22(29)11-9-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,34,35)
InChIKeyWIUIABTUFQGLGK-UHFFFAOYSA-N
MW562.43 g/mol
LogP6.60
Rot. Bonds8

About 2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid

2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid (PubChem CID 131988989) has the molecular formula C28H27BrF3NO3 and a molecular weight of 562.43 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid
PubChem CID131988989
Molecular FormulaC28H27BrF3NO3
Molecular Weight562.43 g/mol
Exact Mass561.11
IUPAC Name2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid
SMILESCC(C)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1(c1ccc(Br)cc1)C(F)(F)C(=O)O
InChIInChI=1S/C28H27BrF3NO3/c1-26(2,30)18-33-15-14-20-16-23(36-17-19-6-4-3-5-7-19)12-13-24(20)27(33,28(31,32)25(34)35)21-8-10-22(29)11-9-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,34,35)
InChIKeyWIUIABTUFQGLGK-UHFFFAOYSA-N
XLogP6.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.43
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid with MolForge

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Related Compounds

1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 131989040
4-(1-methyl-2-phenyl-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl)phenol
CID 10982720
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
6-phenylmethoxy-2-(3,3,4,4-tetrafluoropent-1-en-2-yl)-3,4-dihydro-1H-isoquinoline
CID 143447303
1-(4-bromophenyl)-1-(difluoromethyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinoline;carbon dioxide
CID 162014888
6-methoxy-1-methyl-2-(4-methylphenyl)-1-(4-phenylmethoxyphenyl)-3,4-dihydroisoquinoline
CID 11123214
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
2'-methyl-6-phenylmethoxyspiro[1,2-dihydroindene-3,1'-cyclopropane]
CID 134164541
2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid
CID 164923506
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate
CID 23525929
tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22888481

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid (CID 131988989) is 2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid is CC(C)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1(c1ccc(Br)cc1)C(F)(F)C(=O)O.
What is the InChIKey of 2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid?
The InChIKey is WIUIABTUFQGLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrF3NO3/c1-26(2,30)18-33-15-14-20-16-23(36-17-19-6-4-3-5-7-19)12-13-24(20)27(33,28(31,32)25(34)35)21-8-10-22(29)11-9-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,34,35).
What are the key properties of 2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid?
2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid has a molecular weight of 562.43 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl]-2,2-difluoroacetic acid is sourced from PubChem (CID 131988989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).