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

C10H8F5NO3 — CID 172569427

IUPACmethyl 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate
SMILESCOC(=O)C(N)c1ccc(F)c(OC(F)(F)F)c1F
InChIInChI=1S/C10H8F5NO3/c1-18-9(17)7(16)4-2-3-5(11)8(6(4)12)19-10(13,14)15/h2-3,7H,16H2,1H3
InChIKeyXGOPLIDMPBYPAT-UHFFFAOYSA-N
MW285.17 g/mol
LogP2.04
Rot. Bonds3

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

methyl 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate (PubChem CID 172569427) has the molecular formula C10H8F5NO3 and a molecular weight of 285.17 g/mol. Its IUPAC name is methyl 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate
PubChem CID172569427
Molecular FormulaC10H8F5NO3
Molecular Weight285.17 g/mol
Exact Mass285.04
IUPAC Namemethyl 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate
SMILESCOC(=O)C(N)c1ccc(F)c(OC(F)(F)F)c1F
InChIInChI=1S/C10H8F5NO3/c1-18-9(17)7(16)4-2-3-5(11)8(6(4)12)19-10(13,14)15/h2-3,7H,16H2,1H3
InChIKeyXGOPLIDMPBYPAT-UHFFFAOYSA-N
XLogP2.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.04
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
lithium 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate
CID 172569463
methyl 2-amino-2-[2-(trifluoromethoxy)phenyl]acetate
CID 60795431
methyl (2S)-2-amino-2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171258855
methyl (2S)-2-amino-2-(2,5-difluorophenyl)acetate
CID 51888842
methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171210160
methyl (2R)-2-amino-2-(2-fluoro-3-methoxyphenyl)acetate
CID 171225303
methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 68701714
methyl (2R)-2-amino-2-(5-bromo-2-fluorophenyl)acetate;hydrochloride
CID 171220169
methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride
CID 171224868
methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate
CID 130055209
[[2,4-difluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168533588

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of methyl 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate (CID 172569427) is methyl 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate is COC(=O)C(N)c1ccc(F)c(OC(F)(F)F)c1F.
What is the InChIKey of methyl 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate?
The InChIKey is XGOPLIDMPBYPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NO3/c1-18-9(17)7(16)4-2-3-5(11)8(6(4)12)19-10(13,14)15/h2-3,7H,16H2,1H3.
What are the key properties of methyl 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate?
methyl 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate has a molecular weight of 285.17 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-[2,4-difluoro-3-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 172569427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).