2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate

C14H13F4NO3 — CID 2297721

IUPAC2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
SMILESCc1ccccc1NC(=O)/C=C/C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H13F4NO3/c1-9-4-2-3-5-10(9)19-11(20)6-7-12(21)22-8-14(17,18)13(15)16/h2-7,13H,8H2,1H3,(H,19,20)/b7-6+
InChIKeyDRNSBFCIOLYSIE-VOTSOKGWSA-N
MW319.25 g/mol
LogP2.93
Rot. Bonds6

About 2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate

2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate (PubChem CID 2297721) has the molecular formula C14H13F4NO3 and a molecular weight of 319.25 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
PubChem CID2297721
Molecular FormulaC14H13F4NO3
Molecular Weight319.25 g/mol
Exact Mass319.08
IUPAC Name2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
SMILESCc1ccccc1NC(=O)/C=C/C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H13F4NO3/c1-9-4-2-3-5-10(9)19-11(20)6-7-12(21)22-8-14(17,18)13(15)16/h2-7,13H,8H2,1H3,(H,19,20)/b7-6+
InChIKeyDRNSBFCIOLYSIE-VOTSOKGWSA-N
XLogP2.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
CID 12621199
ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate
CID 131843692
4-O-naphthalen-1-yl 1-O-(2,2,3,3-tetrafluoropropyl) (E)-but-2-enedioate
CID 91718912
ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate
CID 6234974
2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate
CID 4274751
ethane;(E)-N-(2-methylphenyl)-3-phenylprop-2-enamide
CID 91574735
(E)-3-(4-fluorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 875151
(E)-N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875131
N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875130
2,2,3,3-tetrafluoropropyl 4-(2-bromoanilino)-4-oxobutanoate
CID 4519243
ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate
CID 6239951
methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate
CID 851932

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate (CID 2297721) is 2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate is Cc1ccccc1NC(=O)/C=C/C(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate?
The InChIKey is DRNSBFCIOLYSIE-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H13F4NO3/c1-9-4-2-3-5-10(9)19-11(20)6-7-12(21)22-8-14(17,18)13(15)16/h2-7,13H,8H2,1H3,(H,19,20)/b7-6+.
What are the key properties of 2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate?
2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate has a molecular weight of 319.25 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 2297721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).