(E)-3-[3-chloro-2-fluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid

C11H6ClF4NO3 — CID 141377636

IUPAC(E)-3-[3-chloro-2-fluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(NC(=O)C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C11H6ClF4NO3/c12-6-2-3-7(17-10(20)11(14,15)16)5(9(6)13)1-4-8(18)19/h1-4H,(H,17,20)(H,18,19)/b4-1+
InChIKeyGIWZKHMPQVMTFE-DAFODLJHSA-N
MW311.62 g/mol
LogP3.08
Rot. Bonds3

About (E)-3-[3-chloro-2-fluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-chloro-2-fluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid (PubChem CID 141377636) has the molecular formula C11H6ClF4NO3 and a molecular weight of 311.62 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-fluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-fluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid
PubChem CID141377636
Molecular FormulaC11H6ClF4NO3
Molecular Weight311.62 g/mol
Exact Mass311.00
IUPAC Name(E)-3-[3-chloro-2-fluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(NC(=O)C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C11H6ClF4NO3/c12-6-2-3-7(17-10(20)11(14,15)16)5(9(6)13)1-4-8(18)19/h1-4H,(H,17,20)(H,18,19)/b4-1+
InChIKeyGIWZKHMPQVMTFE-DAFODLJHSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.62
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-fluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-2-fluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid (CID 141377636) is (E)-3-[3-chloro-2-fluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-2-fluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-2-fluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(NC(=O)C(F)(F)F)ccc(Cl)c1F.
What is the InChIKey of (E)-3-[3-chloro-2-fluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is GIWZKHMPQVMTFE-DAFODLJHSA-N. The full InChI is InChI=1S/C11H6ClF4NO3/c12-6-2-3-7(17-10(20)11(14,15)16)5(9(6)13)1-4-8(18)19/h1-4H,(H,17,20)(H,18,19)/b4-1+.
What are the key properties of (E)-3-[3-chloro-2-fluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-2-fluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 311.62 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-fluoro-6-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 141377636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).