2-[acetyl(ethyl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid

C13H13F4NO3 — CID 115350944

IUPAC2-[acetyl(ethyl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid
SMILESCCN(C(C)=O)C(C(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F4NO3/c1-3-18(7(2)19)11(12(20)21)8-4-9(13(15,16)17)6-10(14)5-8/h4-6,11H,3H2,1-2H3,(H,20,21)
InChIKeyVEXYPTXBXMJWRS-UHFFFAOYSA-N
MW307.24 g/mol
LogP2.84
Rot. Bonds4

About 2-[acetyl(ethyl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid

2-[acetyl(ethyl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid (PubChem CID 115350944) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is 2-[acetyl(ethyl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[acetyl(ethyl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid
PubChem CID115350944
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Name2-[acetyl(ethyl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid
SMILESCCN(C(C)=O)C(C(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F4NO3/c1-3-18(7(2)19)11(12(20)21)8-4-9(13(15,16)17)6-10(14)5-8/h4-6,11H,3H2,1-2H3,(H,20,21)
InChIKeyVEXYPTXBXMJWRS-UHFFFAOYSA-N
XLogP2.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[acetyl(ethyl)amino]-2-(3,5-dichlorophenyl)acetic acid
CID 63702733
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 79021468
2-[acetyl(ethyl)amino]-2-(2,5-difluorophenyl)acetic acid
CID 63701423
2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104773
2-(3,5-difluorophenyl)-2-(dimethylamino)acetic acid
CID 106531816
ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 115351279
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 97294480
2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 63702709
ethyl 2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350925
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79015931
2-(3,5-difluorophenyl)-2-[ethyl(formyl)amino]acetic acid
CID 106528971
2-[acetyl(ethyl)amino]-2-(2,6-difluorophenyl)acetic acid
CID 63701942

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(ethyl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[acetyl(ethyl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid (CID 115350944) is 2-[acetyl(ethyl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[acetyl(ethyl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[acetyl(ethyl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid is CCN(C(C)=O)C(C(=O)O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[acetyl(ethyl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is VEXYPTXBXMJWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c1-3-18(7(2)19)11(12(20)21)8-4-9(13(15,16)17)6-10(14)5-8/h4-6,11H,3H2,1-2H3,(H,20,21).
What are the key properties of 2-[acetyl(ethyl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid?
2-[acetyl(ethyl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 307.24 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(ethyl)amino]-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 115350944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).