methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate

C14H16F3NO4 — CID 168594620

IUPACmethyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(F)(F)F)cc1NCC(O)CO
InChIInChI=1S/C14H16F3NO4/c1-22-13(21)5-3-9-2-4-10(14(15,16)17)6-12(9)18-7-11(20)8-19/h2-6,11,18-20H,7-8H2,1H3
InChIKeyCYMKRJGOWOKGEZ-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.66
Rot. Bonds6

About methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate

methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 168594620) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID168594620
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Namemethyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(F)(F)F)cc1NCC(O)CO
InChIInChI=1S/C14H16F3NO4/c1-22-13(21)5-3-9-2-4-10(14(15,16)17)6-12(9)18-7-11(20)8-19/h2-6,11,18-20H,7-8H2,1H3
InChIKeyCYMKRJGOWOKGEZ-UHFFFAOYSA-N
XLogP1.66
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479615
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
methyl (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169355223
methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate
CID 168636571
1-[4-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 168594703
methyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate
CID 143107011
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 19261551
1-[2-fluoro-5-(trifluoromethyl)anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 63036846
methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 90755043
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate (CID 168594620) is methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(C(F)(F)F)cc1NCC(O)CO.
What is the InChIKey of methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is CYMKRJGOWOKGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-22-13(21)5-3-9-2-4-10(14(15,16)17)6-12(9)18-7-11(20)8-19/h2-6,11,18-20H,7-8H2,1H3.
What are the key properties of methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate?
methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 319.28 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 168594620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).