2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid

C13H12F3NO3 — CID 56636125

IUPAC2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid
SMILESC=C(NOCC=Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H12F3NO3/c1-9(12(18)19)17-20-7-3-5-10-4-2-6-11(8-10)13(14,15)16/h2-6,8,17H,1,7H2,(H,18,19)
InChIKeyBKFHHTVUTMFWFW-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.84
Rot. Bonds6

About 2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid

2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid (PubChem CID 56636125) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid
PubChem CID56636125
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid
SMILESC=C(NOCC=Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H12F3NO3/c1-9(12(18)19)17-20-7-3-5-10-4-2-6-11(8-10)13(14,15)16/h2-6,8,17H,1,7H2,(H,18,19)
InChIKeyBKFHHTVUTMFWFW-UHFFFAOYSA-N
XLogP2.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[3-(trifluoromethyl)phenyl]pent-4-enoic acid
CID 171372447
2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 57005653
3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate
CID 91411558
[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl] N-[2-(chloromethyl)phenyl]carbamate
CID 66553534
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
1-(3-chloroprop-1-enyl)-3-(trifluoromethyl)benzene
CID 53441843
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
CID 102474500
1-(4-bromobut-1-enyl)-3-(trifluoromethyl)benzene
CID 79016492
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
1-[(E)-3-phenylselanylprop-1-enyl]-3-(trifluoromethyl)benzene
CID 71608776

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid?
The IUPAC name of 2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid (CID 56636125) is 2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid.
What is the SMILES notation for 2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid?
The canonical SMILES for 2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid is C=C(NOCC=Cc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid?
The InChIKey is BKFHHTVUTMFWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-9(12(18)19)17-20-7-3-5-10-4-2-6-11(8-10)13(14,15)16/h2-6,8,17H,1,7H2,(H,18,19).
What are the key properties of 2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid?
2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid has a molecular weight of 287.24 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid is sourced from PubChem (CID 56636125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).