2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid

C14H14Cl2F3NO4 — CID 70863760

IUPAC2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cc(Cl)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H14Cl2F3NO4/c1-13(2,3)24-12(23)20(6-11(21)22)10-5-9(16)8(15)4-7(10)14(17,18)19/h4-5H,6H2,1-3H3,(H,21,22)
InChIKeyUYAPVMXUQZSAGA-UHFFFAOYSA-N
MW388.17 g/mol
LogP4.84
Rot. Bonds3

About 2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid

2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid (PubChem CID 70863760) has the molecular formula C14H14Cl2F3NO4 and a molecular weight of 388.17 g/mol. Its IUPAC name is 2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid
PubChem CID70863760
Molecular FormulaC14H14Cl2F3NO4
Molecular Weight388.17 g/mol
Exact Mass387.03
IUPAC Name2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cc(Cl)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H14Cl2F3NO4/c1-13(2,3)24-12(23)20(6-11(21)22)10-5-9(16)8(15)4-7(10)14(17,18)19/h4-5H,6H2,1-3H3,(H,21,22)
InChIKeyUYAPVMXUQZSAGA-UHFFFAOYSA-N
XLogP4.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 70863837
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid
CID 69067890
tert-butyl N-[2-[(2S)-4-[2-(4-acetylpiperazin-1-yl)ethylsulfonyl]-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[4,5-dichloro-2-(trifluoromethyl)phenyl]carbamate
CID 70863767
2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 139533317
CID 70026741
CID 70026741
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 176575788
2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid
CID 89485002
2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 22135068
2-[(3-methyl-6-oxo-1H-pyridin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 70941534
2-[[2-imidazol-1-yl-6-(trifluoromethyl)-4-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 156565343
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid?
The IUPAC name of 2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid (CID 70863760) is 2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid.
What is the SMILES notation for 2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid?
The canonical SMILES for 2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cc(Cl)c(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid?
The InChIKey is UYAPVMXUQZSAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2F3NO4/c1-13(2,3)24-12(23)20(6-11(21)22)10-5-9(16)8(15)4-7(10)14(17,18)19/h4-5H,6H2,1-3H3,(H,21,22).
What are the key properties of 2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid?
2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid has a molecular weight of 388.17 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid is sourced from PubChem (CID 70863760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).