4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid

C11H8F3NO4 — CID 169482651

IUPAC4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid
SMILESNC(=O)C=Cc1ccc(C(=O)O)c(OC(F)(F)F)c1
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)19-8-5-6(2-4-9(15)16)1-3-7(8)10(17)18/h1-5H,(H2,15,16)(H,17,18)
InChIKeyPYPQZAYXIWCBKV-UHFFFAOYSA-N
MW275.18 g/mol
LogP1.78
Rot. Bonds4

About 4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid

4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid (PubChem CID 169482651) has the molecular formula C11H8F3NO4 and a molecular weight of 275.18 g/mol. Its IUPAC name is 4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid
PubChem CID169482651
Molecular FormulaC11H8F3NO4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Name4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid
SMILESNC(=O)C=Cc1ccc(C(=O)O)c(OC(F)(F)F)c1
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)19-8-5-6(2-4-9(15)16)1-3-7(8)10(17)18/h1-5H,(H2,15,16)(H,17,18)
InChIKeyPYPQZAYXIWCBKV-UHFFFAOYSA-N
XLogP1.78
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 170877218
3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 69489696
(E)-3-[4-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650057
4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethoxy)benzoic acid
CID 169472587
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
4-acetyl-3-(trifluoromethoxy)benzaldehyde
CID 170909674
(E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999097
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
methyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 169479669
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide
CID 2749161
(1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 46898923
(E)-3-[3-ethyl-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999094

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid (CID 169482651) is 4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid is NC(=O)C=Cc1ccc(C(=O)O)c(OC(F)(F)F)c1.
What is the InChIKey of 4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid?
The InChIKey is PYPQZAYXIWCBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4/c12-11(13,14)19-8-5-6(2-4-9(15)16)1-3-7(8)10(17)18/h1-5H,(H2,15,16)(H,17,18).
What are the key properties of 4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid?
4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid has a molecular weight of 275.18 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 169482651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).