methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate

C11H10FNO2 — CID 170469163

IUPACmethyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(F)c(N)c1
InChIInChI=1S/C11H10FNO2/c1-15-11(14)4-2-3-8-5-6-9(12)10(13)7-8/h5-7H,4,13H2,1H3
InChIKeyRQOREAJZNMDFKV-UHFFFAOYSA-N
MW207.20 g/mol
LogP1.32
Rot. Bonds1

About methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate

methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate (PubChem CID 170469163) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
PubChem CID170469163
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Namemethyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(F)c(N)c1
InChIInChI=1S/C11H10FNO2/c1-15-11(14)4-2-3-8-5-6-9(12)10(13)7-8/h5-7H,4,13H2,1H3
InChIKeyRQOREAJZNMDFKV-UHFFFAOYSA-N
XLogP1.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.32
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-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470102
methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate
CID 170469772
methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methyl 4-[4-(chloromethyl)-3-fluorophenyl]but-3-ynoate
CID 170469299
(E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid
CID 170470305
methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
CID 170469149
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate
CID 170469449
methyl 4-(4-ethylphenyl)but-3-ynoate
CID 170469002
methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170469999
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate?
The IUPAC name of methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate (CID 170469163) is methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate is COC(=O)CC#Cc1ccc(F)c(N)c1.
What is the InChIKey of methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate?
The InChIKey is RQOREAJZNMDFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-15-11(14)4-2-3-8-5-6-9(12)10(13)7-8/h5-7H,4,13H2,1H3.
What are the key properties of methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate?
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate has a molecular weight of 207.20 g/mol, XLogP of 1.32, 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-fluorophenyl)but-3-ynoate is sourced from PubChem (CID 170469163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).