(Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid

C11H8F3NO3 — CID 141167082

IUPAC(Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid
SMILESO=C(O)/C(=C/C(F)(F)F)NC(=O)c1ccccc1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)6-8(10(17)18)15-9(16)7-4-2-1-3-5-7/h1-6H,(H,15,16)(H,17,18)/b8-6-
InChIKeyKAKMEENRAASEPH-VURMDHGXSA-N
MW259.18 g/mol
LogP1.95
Rot. Bonds3

About (Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid

(Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid (PubChem CID 141167082) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is (Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid
PubChem CID141167082
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name(Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid
SMILESO=C(O)/C(=C/C(F)(F)F)NC(=O)c1ccccc1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)6-8(10(17)18)15-9(16)7-4-2-1-3-5-7/h1-6H,(H,15,16)(H,17,18)/b8-6-
InChIKeyKAKMEENRAASEPH-VURMDHGXSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 51.95
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

(E)-2-benzamidobut-2-enoic acid
CID 15472529
(Z)-2-benzamido-3-chloroprop-2-enoic acid
CID 10977157
2-benzamidopenta-2,4-dienoic acid
CID 87146493
2-benzamido-3-(2-fluorophenyl)prop-2-enoic acid
CID 744037
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid
CID 4769146
4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
CID 54712783
(E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 22148491
N-(trifluoromethylcarbamoyl)benzamide
CID 154349389
(Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid
CID 58631824
ethane;N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]benzamide
CID 145162824
2-benzamido-3-naphthalen-1-ylprop-2-enoic acid
CID 1099149

Frequently Asked Questions

What is the IUPAC name of (Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid?
The IUPAC name of (Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid (CID 141167082) is (Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid.
What is the SMILES notation for (Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid?
The canonical SMILES for (Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid is O=C(O)/C(=C/C(F)(F)F)NC(=O)c1ccccc1.
What is the InChIKey of (Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid?
The InChIKey is KAKMEENRAASEPH-VURMDHGXSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)6-8(10(17)18)15-9(16)7-4-2-1-3-5-7/h1-6H,(H,15,16)(H,17,18)/b8-6-.
What are the key properties of (Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid?
(Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid has a molecular weight of 259.18 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 141167082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).