2,3-difluoro-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid

C11H6F5NO3 — CID 71391668

IUPAC2,3-difluoro-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C(F)=C(F)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H6F5NO3/c12-7(8(13)9(18)19)5-1-3-6(4-2-5)17-10(20)11(14,15)16/h1-4H,(H,17,20)(H,18,19)
InChIKeyNQKDCVRPWGYOOH-UHFFFAOYSA-N
MW295.16 g/mol
LogP2.88
Rot. Bonds3

About 2,3-difluoro-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid

2,3-difluoro-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid (PubChem CID 71391668) has the molecular formula C11H6F5NO3 and a molecular weight of 295.16 g/mol. Its IUPAC name is 2,3-difluoro-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2,3-difluoro-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid
PubChem CID71391668
Molecular FormulaC11H6F5NO3
Molecular Weight295.16 g/mol
Exact Mass295.03
IUPAC Name2,3-difluoro-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C(F)=C(F)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H6F5NO3/c12-7(8(13)9(18)19)5-1-3-6(4-2-5)17-10(20)11(14,15)16/h1-4H,(H,17,20)(H,18,19)
InChIKeyNQKDCVRPWGYOOH-UHFFFAOYSA-N
XLogP2.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 18543052
2,2,2-trifluoro-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 62491616
4-[(2,2,2-trifluoroacetyl)amino]phenolate
CID 171407160
2,2,2-trifluoro-N-[4-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]phenyl]acetamide
CID 3688505
N-[4-(difluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 130770723
4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid
CID 6612355
2,2,2-trifluoro-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide
CID 163752454
2,2,2-trifluoro-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 141369710
N-cyclopropyl-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 63374815
2,2,2-trifluoro-N-pyridin-4-ylacetamide
CID 4095205
N-[4-(chloromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 117275285

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 2,3-difluoro-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid (CID 71391668) is 2,3-difluoro-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2,3-difluoro-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 2,3-difluoro-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid is O=C(O)C(F)=C(F)c1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of 2,3-difluoro-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is NQKDCVRPWGYOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F5NO3/c12-7(8(13)9(18)19)5-1-3-6(4-2-5)17-10(20)11(14,15)16/h1-4H,(H,17,20)(H,18,19).
What are the key properties of 2,3-difluoro-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid?
2,3-difluoro-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 295.16 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71391668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).