2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C14H15F4NO4 — CID 103820796

IUPAC2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C14H15F4NO4/c1-13(2,3)23-12(22)19-10(11(20)21)8-5-4-7(15)6-9(8)14(16,17)18/h4-6,10H,1-3H3,(H,19,22)(H,20,21)
InChIKeyKUBCJMIUMUIVMX-UHFFFAOYSA-N
MW337.27 g/mol
LogP3.49
Rot. Bonds3

About 2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 103820796) has the molecular formula C14H15F4NO4 and a molecular weight of 337.27 g/mol. Its IUPAC name is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID103820796
Molecular FormulaC14H15F4NO4
Molecular Weight337.27 g/mol
Exact Mass337.09
IUPAC Name2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C14H15F4NO4/c1-13(2,3)23-12(22)19-10(11(20)21)8-5-4-7(15)6-9(8)14(16,17)18/h4-6,10H,1-3H3,(H,19,22)(H,20,21)
InChIKeyKUBCJMIUMUIVMX-UHFFFAOYSA-N
XLogP3.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 24903485
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
CID 58180376
[(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139473068
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176
2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 12508747
(3R)-3-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7015494
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
(2R)-3-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 56971780
3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 103820796) is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is KUBCJMIUMUIVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO4/c1-13(2,3)23-12(22)19-10(11(20)21)8-5-4-7(15)6-9(8)14(16,17)18/h4-6,10H,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 337.27 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 103820796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).