lithium 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate

C9H5F5LiNO3 — CID 172569463

IUPAClithium 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate
SMILESNC(C(=O)[O-])c1ccc(F)c(OC(F)(F)F)c1F.[Li+]
InChIInChI=1S/C9H6F5NO3.Li/c10-4-2-1-3(6(15)8(16)17)5(11)7(4)18-9(12,13)14;/h1-2,6H,15H2,(H,16,17);/q;+1/p-1
InChIKeyGKFAVXSLHMLTPC-UHFFFAOYSA-M
MW277.07 g/mol
LogP-2.38
Rot. Bonds3

About lithium 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate

lithium 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate (PubChem CID 172569463) has the molecular formula C9H5F5LiNO3 and a molecular weight of 277.07 g/mol. Its IUPAC name is lithium 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Namelithium 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate
PubChem CID172569463
Molecular FormulaC9H5F5LiNO3
Molecular Weight277.07 g/mol
Exact Mass277.03
IUPAC Namelithium 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate
SMILESNC(C(=O)[O-])c1ccc(F)c(OC(F)(F)F)c1F.[Li+]
InChIInChI=1S/C9H6F5NO3.Li/c10-4-2-1-3(6(15)8(16)17)5(11)7(4)18-9(12,13)14;/h1-2,6H,15H2,(H,16,17);/q;+1/p-1
InChIKeyGKFAVXSLHMLTPC-UHFFFAOYSA-M
XLogP-2.38
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.07
LogP ≤ 5-2.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetic acid
CID 172569464
methyl 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate
CID 172569427
[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168533588
6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,3-difluorophenol
CID 171256466
4-fluoro-3-(trifluoromethoxy)benzene-1,2-diamine
CID 99770322
1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 171005731
4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
CID 117364223
3-amino-4-fluoro-2-(trifluoromethoxy)benzamide
CID 131344959
1,3-difluoro-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene
CID 155471458
methyl (2S)-2-amino-2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171258855
2-[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]guanidine
CID 168591694
1-(2,4-difluoro-3-methoxyphenyl)-2,2,2-trifluoroethanol
CID 130132864

Frequently Asked Questions

What is the IUPAC name of lithium 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of lithium 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate (CID 172569463) is lithium 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for lithium 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for lithium 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate is NC(C(=O)[O-])c1ccc(F)c(OC(F)(F)F)c1F.[Li+].
What is the InChIKey of lithium 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate?
The InChIKey is GKFAVXSLHMLTPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6F5NO3.Li/c10-4-2-1-3(6(15)8(16)17)5(11)7(4)18-9(12,13)14;/h1-2,6H,15H2,(H,16,17);/q;+1/p-1.
What are the key properties of lithium 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate?
lithium 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate has a molecular weight of 277.07 g/mol, XLogP of -2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 172569463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).