methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate

C12H10F3NO2 — CID 170470102

IUPACmethyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(C(F)(F)F)c(N)c1
InChIInChI=1S/C12H10F3NO2/c1-18-11(17)4-2-3-8-5-6-9(10(16)7-8)12(13,14)15/h5-7H,4,16H2,1H3
InChIKeyZMAIXQNLGOZVMU-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.20
Rot. Bonds1

About methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate

methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate (PubChem CID 170470102) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate
PubChem CID170470102
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Namemethyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(C(F)(F)F)c(N)c1
InChIInChI=1S/C12H10F3NO2/c1-18-11(17)4-2-3-8-5-6-9(10(16)7-8)12(13,14)15/h5-7H,4,16H2,1H3
InChIKeyZMAIXQNLGOZVMU-UHFFFAOYSA-N
XLogP2.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163
ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471763
4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide
CID 170473673
methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate
CID 170469449
methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate
CID 170470375
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate
CID 170469772
methyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470323
methyl 4-[4-(chloromethyl)-3-fluorophenyl]but-3-ynoate
CID 170469299
methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate
CID 170470373

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate?
The IUPAC name of methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate (CID 170470102) is methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate.
What is the SMILES notation for methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate?
The canonical SMILES for methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate is COC(=O)CC#Cc1ccc(C(F)(F)F)c(N)c1.
What is the InChIKey of methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate?
The InChIKey is ZMAIXQNLGOZVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-18-11(17)4-2-3-8-5-6-9(10(16)7-8)12(13,14)15/h5-7H,4,16H2,1H3.
What are the key properties of methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate?
methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate has a molecular weight of 257.21 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate is sourced from PubChem (CID 170470102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).