2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid

C13H11F4NO4 — CID 167726699

IUPAC2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid
SMILESC=CCOC(=O)NC(C(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F4NO4/c1-2-3-22-12(21)18-10(11(19)20)7-4-8(13(15,16)17)6-9(14)5-7/h2,4-6,10H,1,3H2,(H,18,21)(H,19,20)
InChIKeyWHJNLYABBGOCEB-UHFFFAOYSA-N
MW321.23 g/mol
LogP2.88
Rot. Bonds5

About 2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid

2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid (PubChem CID 167726699) has the molecular formula C13H11F4NO4 and a molecular weight of 321.23 g/mol. Its IUPAC name is 2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid
PubChem CID167726699
Molecular FormulaC13H11F4NO4
Molecular Weight321.23 g/mol
Exact Mass321.06
IUPAC Name2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid
SMILESC=CCOC(=O)NC(C(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F4NO4/c1-2-3-22-12(21)18-10(11(19)20)7-4-8(13(15,16)17)6-9(14)5-7/h2,4-6,10H,1,3H2,(H,18,21)(H,19,20)
InChIKeyWHJNLYABBGOCEB-UHFFFAOYSA-N
XLogP2.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 79021468
ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350918
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79015931
2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid
CID 15505909
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171207433
(2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid
CID 172569176
4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid
CID 115351345
2-cyclopropyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid
CID 175668568
4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid
CID 113292119
ethyl 2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350925
methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate
CID 124563395

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid?
The IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid (CID 167726699) is 2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid?
The canonical SMILES for 2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid is C=CCOC(=O)NC(C(=O)O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid?
The InChIKey is WHJNLYABBGOCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO4/c1-2-3-22-12(21)18-10(11(19)20)7-4-8(13(15,16)17)6-9(14)5-7/h2,4-6,10H,1,3H2,(H,18,21)(H,19,20).
What are the key properties of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid?
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid has a molecular weight of 321.23 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid is sourced from PubChem (CID 167726699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).