(E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid

C14H14F3NO3 — CID 81288227

IUPAC(E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid
SMILESCCc1cc(/C=C/C(=O)O)ccc1NC(=O)CC(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-2-10-7-9(4-6-13(20)21)3-5-11(10)18-12(19)8-14(15,16)17/h3-7H,2,8H2,1H3,(H,18,19)(H,20,21)/b6-4+
InChIKeyDRAITMCTCXQZIP-GQCTYLIASA-N
MW301.26 g/mol
LogP3.24
Rot. Bonds5

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

(E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid (PubChem CID 81288227) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is (E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid
PubChem CID81288227
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name(E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid
SMILESCCc1cc(/C=C/C(=O)O)ccc1NC(=O)CC(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-2-10-7-9(4-6-13(20)21)3-5-11(10)18-12(19)8-14(15,16)17/h3-7H,2,8H2,1H3,(H,18,19)(H,20,21)/b6-4+
InChIKeyDRAITMCTCXQZIP-GQCTYLIASA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.24
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)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid
CID 81290321
(E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid
CID 107940826
(E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 81291331
(E)-3-[3-ethyl-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999094
(E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999097
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
CID 76946934
3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 54971236
3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 76907775
(E)-3-(4-hydroxy-3-propylphenyl)prop-2-enoic acid
CID 174480631
3-[3-[(2,2-dimethylbutanoylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76953560

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid (CID 81288227) is (E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid is CCc1cc(/C=C/C(=O)O)ccc1NC(=O)CC(F)(F)F.
What is the InChIKey of (E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is DRAITMCTCXQZIP-GQCTYLIASA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-2-10-7-9(4-6-13(20)21)3-5-11(10)18-12(19)8-14(15,16)17/h3-7H,2,8H2,1H3,(H,18,19)(H,20,21)/b6-4+.
What are the key properties of (E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 301.26 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 81288227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).