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

C26H31F2NO3 — CID 70950594

IUPAC2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]phenyl]-2,2-difluoroacetic acid
SMILESCN(Cc1cc(-c2ccc(C(F)(F)C(=O)O)cc2)cc2c1OC(C)(C)CC2(C)C)C1CC1
InChIInChI=1S/C26H31F2NO3/c1-24(2)15-25(3,4)32-22-18(14-29(5)20-10-11-20)12-17(13-21(22)24)16-6-8-19(9-7-16)26(27,28)23(30)31/h6-9,12-13,20H,10-11,14-15H2,1-5H3,(H,30,31)
InChIKeyJXHAONRYCIAQHO-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.96
Rot. Bonds6

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

2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]phenyl]-2,2-difluoroacetic acid (PubChem CID 70950594) has the molecular formula C26H31F2NO3 and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]phenyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]phenyl]-2,2-difluoroacetic acid
PubChem CID70950594
Molecular FormulaC26H31F2NO3
Molecular Weight443.53 g/mol
Exact Mass443.23
IUPAC Name2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]phenyl]-2,2-difluoroacetic acid
SMILESCN(Cc1cc(-c2ccc(C(F)(F)C(=O)O)cc2)cc2c1OC(C)(C)CC2(C)C)C1CC1
InChIInChI=1S/C26H31F2NO3/c1-24(2)15-25(3,4)32-22-18(14-29(5)20-10-11-20)12-17(13-21(22)24)16-6-8-19(9-7-16)26(27,28)23(30)31/h6-9,12-13,20H,10-11,14-15H2,1-5H3,(H,30,31)
InChIKeyJXHAONRYCIAQHO-UHFFFAOYSA-N
XLogP5.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.96
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]phenyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]phenyl]-2,2-difluoroacetic acid (CID 70950594) is 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]phenyl]-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]phenyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]phenyl]-2,2-difluoroacetic acid is CN(Cc1cc(-c2ccc(C(F)(F)C(=O)O)cc2)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]phenyl]-2,2-difluoroacetic acid?
The InChIKey is JXHAONRYCIAQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO3/c1-24(2)15-25(3,4)32-22-18(14-29(5)20-10-11-20)12-17(13-21(22)24)16-6-8-19(9-7-16)26(27,28)23(30)31/h6-9,12-13,20H,10-11,14-15H2,1-5H3,(H,30,31).
What are the key properties of 2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]phenyl]-2,2-difluoroacetic acid?
2-[4-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]phenyl]-2,2-difluoroacetic acid has a molecular weight of 443.53 g/mol, XLogP of 5.96, 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]phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 70950594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).