methyl 2-[1-(3-amino-4-fluorophenyl)cyclopropyl]acetate

C12H14FNO2 — CID 58288274

IUPACmethyl 2-[1-(3-amino-4-fluorophenyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C12H14FNO2/c1-16-11(15)7-12(4-5-12)8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7,14H2,1H3
InChIKeyHJXDQOLMNUZSRE-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.00
Rot. Bonds3

About methyl 2-[1-(3-amino-4-fluorophenyl)cyclopropyl]acetate

methyl 2-[1-(3-amino-4-fluorophenyl)cyclopropyl]acetate (PubChem CID 58288274) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl 2-[1-(3-amino-4-fluorophenyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-amino-4-fluorophenyl)cyclopropyl]acetate
PubChem CID58288274
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Namemethyl 2-[1-(3-amino-4-fluorophenyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C12H14FNO2/c1-16-11(15)7-12(4-5-12)8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7,14H2,1H3
InChIKeyHJXDQOLMNUZSRE-UHFFFAOYSA-N
XLogP2.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-amino-4-fluorophenyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(3-amino-4-fluorophenyl)cyclopropyl]acetate (CID 58288274) is methyl 2-[1-(3-amino-4-fluorophenyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(3-amino-4-fluorophenyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(3-amino-4-fluorophenyl)cyclopropyl]acetate is COC(=O)CC1(c2ccc(F)c(N)c2)CC1.
What is the InChIKey of methyl 2-[1-(3-amino-4-fluorophenyl)cyclopropyl]acetate?
The InChIKey is HJXDQOLMNUZSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-16-11(15)7-12(4-5-12)8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7,14H2,1H3.
What are the key properties of methyl 2-[1-(3-amino-4-fluorophenyl)cyclopropyl]acetate?
methyl 2-[1-(3-amino-4-fluorophenyl)cyclopropyl]acetate has a molecular weight of 223.25 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-amino-4-fluorophenyl)cyclopropyl]acetate is sourced from PubChem (CID 58288274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).