butyl (E)-3-[2-acetamido-5-(trifluoromethyl)phenyl]prop-2-enoate

C16H18F3NO3 — CID 11301924

IUPACbutyl (E)-3-[2-acetamido-5-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc(C(F)(F)F)ccc1NC(C)=O
InChIInChI=1S/C16H18F3NO3/c1-3-4-9-23-15(22)8-5-12-10-13(16(17,18)19)6-7-14(12)20-11(2)21/h5-8,10H,3-4,9H2,1-2H3,(H,20,21)/b8-5+
InChIKeySZHZDVDYGDIIGA-VMPITWQZSA-N
MW329.32 g/mol
LogP4.02
Rot. Bonds6

About butyl (E)-3-[2-acetamido-5-(trifluoromethyl)phenyl]prop-2-enoate

butyl (E)-3-[2-acetamido-5-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 11301924) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is butyl (E)-3-[2-acetamido-5-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[2-acetamido-5-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID11301924
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Namebutyl (E)-3-[2-acetamido-5-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc(C(F)(F)F)ccc1NC(C)=O
InChIInChI=1S/C16H18F3NO3/c1-3-4-9-23-15(22)8-5-12-10-13(16(17,18)19)6-7-14(12)20-11(2)21/h5-8,10H,3-4,9H2,1-2H3,(H,20,21)/b8-5+
InChIKeySZHZDVDYGDIIGA-VMPITWQZSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-methyl-2-oxo-1H-quinolin-3-yl)methyl cyclohexanecarboxylate
CID 1399519
(3E)-3-[1-[2-(trifluoromethyl)anilino]ethylidene]oxolan-2-one
CID 16195102
(6-methyl-2-oxo-1H-quinolin-3-yl)methyl acetate
CID 664543
Methyl4-oxo-4-[3-(trifluoromethyl)anilino]-2-butenoate
CID 851916
[2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2347750
ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate
CID 5730500
1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6370521
methyl (Z)-2-cyano-3-(6-methyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate
CID 864984
(8-methyl-2-oxo-1H-quinolin-3-yl)methyl propanoate
CID 663849
(E)-3-[4-acetamido-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 135304491
(2E)-3-{[4-(Trifluoromethyl)phenyl]carbamoyl}prop-2-enoic acid
CID 709318
2'-(Trifluoromethyl)maleanilic acid
CID 699574

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[2-acetamido-5-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[2-acetamido-5-(trifluoromethyl)phenyl]prop-2-enoate (CID 11301924) is butyl (E)-3-[2-acetamido-5-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[2-acetamido-5-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[2-acetamido-5-(trifluoromethyl)phenyl]prop-2-enoate is CCCCOC(=O)/C=C/c1cc(C(F)(F)F)ccc1NC(C)=O.
What is the InChIKey of butyl (E)-3-[2-acetamido-5-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is SZHZDVDYGDIIGA-VMPITWQZSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-3-4-9-23-15(22)8-5-12-10-13(16(17,18)19)6-7-14(12)20-11(2)21/h5-8,10H,3-4,9H2,1-2H3,(H,20,21)/b8-5+.
What are the key properties of butyl (E)-3-[2-acetamido-5-(trifluoromethyl)phenyl]prop-2-enoate?
butyl (E)-3-[2-acetamido-5-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 329.32 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[2-acetamido-5-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 11301924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).