(E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid

C13H13ClF3NO2 — CID 114858392

IUPAC(E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
SMILESCCN(CC(F)(F)F)c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C13H13ClF3NO2/c1-2-18(8-13(15,16)17)11-7-10(14)5-3-9(11)4-6-12(19)20/h3-7H,2,8H2,1H3,(H,19,20)/b6-4+
InChIKeyVLRIXVKHYQNXMN-GQCTYLIASA-N
MW307.70 g/mol
LogP3.83
Rot. Bonds5

About (E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 114858392) has the molecular formula C13H13ClF3NO2 and a molecular weight of 307.70 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
PubChem CID114858392
Molecular FormulaC13H13ClF3NO2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Name(E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
SMILESCCN(CC(F)(F)F)c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C13H13ClF3NO2/c1-2-18(8-13(15,16)17)11-7-10(14)5-3-9(11)4-6-12(19)20/h3-7H,2,8H2,1H3,(H,19,20)/b6-4+
InChIKeyVLRIXVKHYQNXMN-GQCTYLIASA-N
XLogP3.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid
CID 114858292
(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid
CID 114858224
4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde
CID 114844194
(E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858686
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
(E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114858301
(E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858111
(E)-3-[4-chloro-2-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858060
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid
CID 114858425
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid (CID 114858392) is (E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid is CCN(CC(F)(F)F)c1cc(Cl)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is VLRIXVKHYQNXMN-GQCTYLIASA-N. The full InChI is InChI=1S/C13H13ClF3NO2/c1-2-18(8-13(15,16)17)11-7-10(14)5-3-9(11)4-6-12(19)20/h3-7H,2,8H2,1H3,(H,19,20)/b6-4+.
What are the key properties of (E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 307.70 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).