3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid

C26H25Cl2F2NO3 — CID 22345536

IUPAC3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid
SMILESCN(CCOc1ccc(CC(F)(F)C(=O)O)cc1)C(C)(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C26H25Cl2F2NO3/c1-25(20-7-3-5-9-22(20)27,21-8-4-6-10-23(21)28)31(2)15-16-34-19-13-11-18(12-14-19)17-26(29,30)24(32)33/h3-14H,15-17H2,1-2H3,(H,32,33)
InChIKeyZKHMYOKPIOVSHS-UHFFFAOYSA-N
MW508.39 g/mol
LogP6.53
Rot. Bonds10

About 3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid

3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid (PubChem CID 22345536) has the molecular formula C26H25Cl2F2NO3 and a molecular weight of 508.39 g/mol. Its IUPAC name is 3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid
PubChem CID22345536
Molecular FormulaC26H25Cl2F2NO3
Molecular Weight508.39 g/mol
Exact Mass507.12
IUPAC Name3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid
SMILESCN(CCOc1ccc(CC(F)(F)C(=O)O)cc1)C(C)(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C26H25Cl2F2NO3/c1-25(20-7-3-5-9-22(20)27,21-8-4-6-10-23(21)28)31(2)15-16-34-19-13-11-18(12-14-19)17-26(29,30)24(32)33/h3-14H,15-17H2,1-2H3,(H,32,33)
InChIKeyZKHMYOKPIOVSHS-UHFFFAOYSA-N
XLogP6.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.39
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[3-[4-[3-[1,1-bis(2-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoate
CID 22345516
2,2-difluoro-3-phenylpropanoic acid
CID 69365338
2-(2-chlorophenyl)-4-phenoxybutan-2-amine
CID 55096015
N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 112788277
4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one
CID 70122792
2-methyl-2-[methyl(3-phenoxypropyl)amino]propanoic acid
CID 62820736
3-(4-ethylphenyl)-2,2-difluoropropanoic acid
CID 116838202
2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
2,3-dichloro-N-methyl-N-(2-phenoxyethyl)benzenesulfonamide
CID 2439982
3-[4-[2-[(2-chlorophenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231256
N-[2-(4-bromophenoxy)ethyl]-2-(2-chlorophenyl)-N-methylacetamide
CID 112793922
(2S)-1-(4-chlorophenyl)-2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ol
CID 125466418

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid (CID 22345536) is 3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid is CN(CCOc1ccc(CC(F)(F)C(=O)O)cc1)C(C)(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of 3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid?
The InChIKey is ZKHMYOKPIOVSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2F2NO3/c1-25(20-7-3-5-9-22(20)27,21-8-4-6-10-23(21)28)31(2)15-16-34-19-13-11-18(12-14-19)17-26(29,30)24(32)33/h3-14H,15-17H2,1-2H3,(H,32,33).
What are the key properties of 3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid?
3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid has a molecular weight of 508.39 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid is sourced from PubChem (CID 22345536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).