ethyl (Z)-3-(cyclopropylamino)prop-2-enoate;2,4,5-trifluorobenzoyl chloride

C15H15ClF3NO3 — CID 160775587

IUPACethyl (Z)-3-(cyclopropylamino)prop-2-enoate;2,4,5-trifluorobenzoyl chloride
SMILESCCOC(=O)/C=C\NC1CC1.O=C(Cl)c1cc(F)c(F)cc1F
InChIInChI=1S/C8H13NO2.C7H2ClF3O/c1-2-11-8(10)5-6-9-7-3-4-7;8-7(12)3-1-5(10)6(11)2-4(3)9/h5-7,9H,2-4H2,1H3;1-2H/b6-5-;
InChIKeyRZWZRFGKQFOCHH-YSMBQZINSA-N
MW349.74 g/mol
LogP3.30
Rot. Bonds5

About ethyl (Z)-3-(cyclopropylamino)prop-2-enoate;2,4,5-trifluorobenzoyl chloride

ethyl (Z)-3-(cyclopropylamino)prop-2-enoate;2,4,5-trifluorobenzoyl chloride (PubChem CID 160775587) has the molecular formula C15H15ClF3NO3 and a molecular weight of 349.74 g/mol. Its IUPAC name is ethyl (Z)-3-(cyclopropylamino)prop-2-enoate;2,4,5-trifluorobenzoyl chloride.

Molecular Properties

Compound Nameethyl (Z)-3-(cyclopropylamino)prop-2-enoate;2,4,5-trifluorobenzoyl chloride
PubChem CID160775587
Molecular FormulaC15H15ClF3NO3
Molecular Weight349.74 g/mol
Exact Mass349.07
IUPAC Nameethyl (Z)-3-(cyclopropylamino)prop-2-enoate;2,4,5-trifluorobenzoyl chloride
SMILESCCOC(=O)/C=C\NC1CC1.O=C(Cl)c1cc(F)c(F)cc1F
InChIInChI=1S/C8H13NO2.C7H2ClF3O/c1-2-11-8(10)5-6-9-7-3-4-7;8-7(12)3-1-5(10)6(11)2-4(3)9/h5-7,9H,2-4H2,1H3;1-2H/b6-5-;
InChIKeyRZWZRFGKQFOCHH-YSMBQZINSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.74
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(cyclopropylamino)prop-2-enoate;2,4,5-trifluorobenzoyl chloride?
The IUPAC name of ethyl (Z)-3-(cyclopropylamino)prop-2-enoate;2,4,5-trifluorobenzoyl chloride (CID 160775587) is ethyl (Z)-3-(cyclopropylamino)prop-2-enoate;2,4,5-trifluorobenzoyl chloride.
What is the SMILES notation for ethyl (Z)-3-(cyclopropylamino)prop-2-enoate;2,4,5-trifluorobenzoyl chloride?
The canonical SMILES for ethyl (Z)-3-(cyclopropylamino)prop-2-enoate;2,4,5-trifluorobenzoyl chloride is CCOC(=O)/C=C\NC1CC1.O=C(Cl)c1cc(F)c(F)cc1F.
What is the InChIKey of ethyl (Z)-3-(cyclopropylamino)prop-2-enoate;2,4,5-trifluorobenzoyl chloride?
The InChIKey is RZWZRFGKQFOCHH-YSMBQZINSA-N. The full InChI is InChI=1S/C8H13NO2.C7H2ClF3O/c1-2-11-8(10)5-6-9-7-3-4-7;8-7(12)3-1-5(10)6(11)2-4(3)9/h5-7,9H,2-4H2,1H3;1-2H/b6-5-;.
What are the key properties of ethyl (Z)-3-(cyclopropylamino)prop-2-enoate;2,4,5-trifluorobenzoyl chloride?
ethyl (Z)-3-(cyclopropylamino)prop-2-enoate;2,4,5-trifluorobenzoyl chloride has a molecular weight of 349.74 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(cyclopropylamino)prop-2-enoate;2,4,5-trifluorobenzoyl chloride is sourced from PubChem (CID 160775587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).