2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid

C16H14F3NO5 — CID 91372545

IUPAC2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid
SMILESCC1(C)C(=O)C(C(=O)NCC(=O)O)C(=O)c2c(C(F)(F)F)cccc21
InChIInChI=1S/C16H14F3NO5/c1-15(2)7-4-3-5-8(16(17,18)19)10(7)12(23)11(13(15)24)14(25)20-6-9(21)22/h3-5,11H,6H2,1-2H3,(H,20,25)(H,21,22)
InChIKeyAPNVYGUIESIRLM-UHFFFAOYSA-N
MW357.28 g/mol
LogP1.57
Rot. Bonds3

About 2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid

2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid (PubChem CID 91372545) has the molecular formula C16H14F3NO5 and a molecular weight of 357.28 g/mol. Its IUPAC name is 2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid
PubChem CID91372545
Molecular FormulaC16H14F3NO5
Molecular Weight357.28 g/mol
Exact Mass357.08
IUPAC Name2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid
SMILESCC1(C)C(=O)C(C(=O)NCC(=O)O)C(=O)c2c(C(F)(F)F)cccc21
InChIInChI=1S/C16H14F3NO5/c1-15(2)7-4-3-5-8(16(17,18)19)10(7)12(23)11(13(15)24)14(25)20-6-9(21)22/h3-5,11H,6H2,1-2H3,(H,20,25)(H,21,22)
InChIKeyAPNVYGUIESIRLM-UHFFFAOYSA-N
XLogP1.57
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate
CID 91345671
2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid
CID 90694938
2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid
CID 46206882
2-[2-(trifluoromethyl)anilino]acetic acid
CID 21238931
2,2-dimethyl-3-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64837457
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
trans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2177123
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide
CID 67460789
(1R,4R)-7,7-dimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 7335430
(1S,4R)-7,7-dimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 23376338
3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117169951
(2R)-2-[[2-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 51690870

Frequently Asked Questions

What is the IUPAC name of 2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid (CID 91372545) is 2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid is CC1(C)C(=O)C(C(=O)NCC(=O)O)C(=O)c2c(C(F)(F)F)cccc21.
What is the InChIKey of 2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid?
The InChIKey is APNVYGUIESIRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO5/c1-15(2)7-4-3-5-8(16(17,18)19)10(7)12(23)11(13(15)24)14(25)20-6-9(21)22/h3-5,11H,6H2,1-2H3,(H,20,25)(H,21,22).
What are the key properties of 2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid?
2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid has a molecular weight of 357.28 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 91372545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).