2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid

C14H16F3NO4 — CID 69067890

IUPAC2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO4/c1-13(2,3)22-12(21)18(8-11(19)20)10-6-4-5-9(7-10)14(15,16)17/h4-7H,8H2,1-3H3,(H,19,20)
InChIKeyCNRNUECMBSGSLL-UHFFFAOYSA-N
MW319.28 g/mol
LogP3.53
Rot. Bonds3

About 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid

2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid (PubChem CID 69067890) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid
PubChem CID69067890
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO4/c1-13(2,3)22-12(21)18(8-11(19)20)10-6-4-5-9(7-10)14(15,16)17/h4-7H,8H2,1-3H3,(H,19,20)
InChIKeyCNRNUECMBSGSLL-UHFFFAOYSA-N
XLogP3.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 22135068
2-[N-ethyl-3-(trifluoromethyl)anilino]acetic acid
CID 83561847
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane
CID 70374539
2-[3-tert-butyl-N-(carboxymethyl)anilino]acetic acid
CID 21131513
2-[N-(2-aminoethyl)-3-(trifluoromethyl)anilino]acetic acid
CID 117013527
propan-2-yl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 140972623
3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid
CID 82321756
pyridin-4-ylmethyl-[3-(trifluoromethyl)phenyl]carbamic acid
CID 66996492
propan-2-yl N-(chloromethyl)-N-[3-(trifluoromethyl)phenyl]carbamate
CID 23465054
2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 67836353
2-[N-naphthalen-1-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid
CID 86061923

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid?
The IUPAC name of 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid (CID 69067890) is 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid?
The canonical SMILES for 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid?
The InChIKey is CNRNUECMBSGSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-13(2,3)22-12(21)18(8-11(19)20)10-6-4-5-9(7-10)14(15,16)17/h4-7H,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid?
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid has a molecular weight of 319.28 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid is sourced from PubChem (CID 69067890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).