2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]-2,2-difluoroacetic acid

C26H30F3NO3 — CID 70950595

IUPAC2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]-2,2-difluoroacetic acid
SMILESCN(Cc1cc(-c2ccc(C(F)(F)C(=O)O)c(F)c2)cc2c1OC(C)(C)CC2(C)C)C1CC1
InChIInChI=1S/C26H30F3NO3/c1-24(2)14-25(3,4)33-22-17(13-30(5)18-7-8-18)10-16(11-20(22)24)15-6-9-19(21(27)12-15)26(28,29)23(31)32/h6,9-12,18H,7-8,13-14H2,1-5H3,(H,31,32)
InChIKeyGFXQSPRHHNVWDS-UHFFFAOYSA-N
MW461.52 g/mol
LogP6.10
Rot. Bonds6

About 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]-2,2-difluoroacetic acid

2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]-2,2-difluoroacetic acid (PubChem CID 70950595) has the molecular formula C26H30F3NO3 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]-2,2-difluoroacetic acid
PubChem CID70950595
Molecular FormulaC26H30F3NO3
Molecular Weight461.52 g/mol
Exact Mass461.22
IUPAC Name2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]-2,2-difluoroacetic acid
SMILESCN(Cc1cc(-c2ccc(C(F)(F)C(=O)O)c(F)c2)cc2c1OC(C)(C)CC2(C)C)C1CC1
InChIInChI=1S/C26H30F3NO3/c1-24(2)14-25(3,4)33-22-17(13-30(5)18-7-8-18)10-16(11-20(22)24)15-6-9-19(21(27)12-15)26(28,29)23(31)32/h6,9-12,18H,7-8,13-14H2,1-5H3,(H,31,32)
InChIKeyGFXQSPRHHNVWDS-UHFFFAOYSA-N
XLogP6.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]-2,2-difluoroacetic acid (CID 70950595) is 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]-2,2-difluoroacetic acid is CN(Cc1cc(-c2ccc(C(F)(F)C(=O)O)c(F)c2)cc2c1OC(C)(C)CC2(C)C)C1CC1.
What is the InChIKey of 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]-2,2-difluoroacetic acid?
The InChIKey is GFXQSPRHHNVWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO3/c1-24(2)14-25(3,4)33-22-17(13-30(5)18-7-8-18)10-16(11-20(22)24)15-6-9-19(21(27)12-15)26(28,29)23(31)32/h6,9-12,18H,7-8,13-14H2,1-5H3,(H,31,32).
What are the key properties of 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]-2,2-difluoroacetic acid?
2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]-2,2-difluoroacetic acid has a molecular weight of 461.52 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]-2-fluorophenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 70950595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).