2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid

C12H12F3NO4 — CID 63701677

IUPAC2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid
SMILESCC(=O)N(C)C(C(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4/c1-7(17)16(2)10(11(18)19)8-3-5-9(6-4-8)20-12(13,14)15/h3-6,10H,1-2H3,(H,18,19)
InChIKeyZVMNRPJNHOMABB-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.19
Rot. Bonds4

About 2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid

2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 63701677) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid
PubChem CID63701677
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid
SMILESCC(=O)N(C)C(C(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4/c1-7(17)16(2)10(11(18)19)8-3-5-9(6-4-8)20-12(13,14)15/h3-6,10H,1-2H3,(H,18,19)
InChIKeyZVMNRPJNHOMABB-UHFFFAOYSA-N
XLogP2.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104773
2-acetamido-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 63703455
2-[cyclopropyl(formyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 63687810
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 66912789
(2R)-2-ethoxy-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 97052403
2-[tert-butyl(hydroxy)amino]-2-(4-methoxyphenyl)acetic acid
CID 14359896
tert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid
CID 118007201
2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 103377943
2-[acetyl(methyl)amino]-2-(3-chloro-4-fluorophenyl)acetic acid
CID 81146137
2-methyl-4-[4-(trifluoromethoxy)phenyl]pentan-3-one
CID 79298920
tert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid
CID 118006695
2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011647

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid (CID 63701677) is 2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid is CC(=O)N(C)C(C(=O)O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is ZVMNRPJNHOMABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-7(17)16(2)10(11(18)19)8-3-5-9(6-4-8)20-12(13,14)15/h3-6,10H,1-2H3,(H,18,19).
What are the key properties of 2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid?
2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 291.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 63701677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).