3-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]benzoic acid

C19H19F2NO4 — CID 120535496

IUPAC3-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]benzoic acid
SMILESCCOc1ccccc1C(F)(F)C(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H19F2NO4/c1-2-26-16-9-4-3-8-15(16)19(20,21)18(25)22-11-10-13-6-5-7-14(12-13)17(23)24/h3-9,12H,2,10-11H2,1H3,(H,22,25)(H,23,24)
InChIKeyPRTNCHNWOXFQEB-UHFFFAOYSA-N
MW363.36 g/mol
LogP3.23
Rot. Bonds8

About 3-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]benzoic acid

3-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]benzoic acid (PubChem CID 120535496) has the molecular formula C19H19F2NO4 and a molecular weight of 363.36 g/mol. Its IUPAC name is 3-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]benzoic acid
PubChem CID120535496
Molecular FormulaC19H19F2NO4
Molecular Weight363.36 g/mol
Exact Mass363.13
IUPAC Name3-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]benzoic acid
SMILESCCOc1ccccc1C(F)(F)C(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H19F2NO4/c1-2-26-16-9-4-3-8-15(16)19(20,21)18(25)22-11-10-13-6-5-7-14(12-13)17(23)24/h3-9,12H,2,10-11H2,1H3,(H,22,25)(H,23,24)
InChIKeyPRTNCHNWOXFQEB-UHFFFAOYSA-N
XLogP3.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]phenoxy]acetic acid
CID 120529017
2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid
CID 120526528
3-[2-(ethoxycarbonylamino)ethyl]benzoic acid
CID 63794940
3-[2-[(2-ethoxyacetyl)amino]ethyl]benzoic acid
CID 63795816
2-[[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]methyl]-2-ethylbutanoic acid
CID 120533300
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-[2-(pentylcarbamoylamino)ethyl]benzoic acid
CID 63794580
3-[2-[(2-methoxyacetyl)amino]ethyl]benzoic acid
CID 63795093
3-[2-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]ethyl]benzoic acid
CID 120535479
3-[2-[(2-amino-2-cyclopropylpropanoyl)amino]ethyl]benzoic acid
CID 63793901

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]benzoic acid (CID 120535496) is 3-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]benzoic acid is CCOc1ccccc1C(F)(F)C(=O)NCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]benzoic acid?
The InChIKey is PRTNCHNWOXFQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO4/c1-2-26-16-9-4-3-8-15(16)19(20,21)18(25)22-11-10-13-6-5-7-14(12-13)17(23)24/h3-9,12H,2,10-11H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 3-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]benzoic acid?
3-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]benzoic acid has a molecular weight of 363.36 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 120535496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).