methyl 2-amino-4-(fluoromethyl)benzoate

C9H10FNO2 — CID 59164407

IUPACmethyl 2-amino-4-(fluoromethyl)benzoate
SMILESCOC(=O)c1ccc(CF)cc1N
InChIInChI=1S/C9H10FNO2/c1-13-9(12)7-3-2-6(5-10)4-8(7)11/h2-4H,5,11H2,1H3
InChIKeyMEMYLKQSBWAVLI-UHFFFAOYSA-N
MW183.18 g/mol
LogP1.52
Rot. Bonds2

About methyl 2-amino-4-(fluoromethyl)benzoate

methyl 2-amino-4-(fluoromethyl)benzoate (PubChem CID 59164407) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is methyl 2-amino-4-(fluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(fluoromethyl)benzoate
PubChem CID59164407
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Namemethyl 2-amino-4-(fluoromethyl)benzoate
SMILESCOC(=O)c1ccc(CF)cc1N
InChIInChI=1S/C9H10FNO2/c1-13-9(12)7-3-2-6(5-10)4-8(7)11/h2-4H,5,11H2,1H3
InChIKeyMEMYLKQSBWAVLI-UHFFFAOYSA-N
XLogP1.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-(hydroxymethyl)benzoate
CID 602338
methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate
CID 134648563
methyl 2-amino-4-(phenoxymethyl)benzoate;hydrochloride
CID 68962145
methyl 2-amino-4-tert-butylbenzoate
CID 45089764
methyl 2-amino-4-propanoylbenzoate
CID 134648502
methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67514430
sodium;methyl 2-amino-4-iodobenzoate;hydroxide
CID 172735794
ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate
CID 143307075
methyl 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284
methyl 2-amino-4-phenylbenzoate
CID 53412316
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
5-(fluoromethyl)-2-methoxyaniline
CID 84650155

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(fluoromethyl)benzoate?
The IUPAC name of methyl 2-amino-4-(fluoromethyl)benzoate (CID 59164407) is methyl 2-amino-4-(fluoromethyl)benzoate.
What is the SMILES notation for methyl 2-amino-4-(fluoromethyl)benzoate?
The canonical SMILES for methyl 2-amino-4-(fluoromethyl)benzoate is COC(=O)c1ccc(CF)cc1N.
What is the InChIKey of methyl 2-amino-4-(fluoromethyl)benzoate?
The InChIKey is MEMYLKQSBWAVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2/c1-13-9(12)7-3-2-6(5-10)4-8(7)11/h2-4H,5,11H2,1H3.
What are the key properties of methyl 2-amino-4-(fluoromethyl)benzoate?
methyl 2-amino-4-(fluoromethyl)benzoate has a molecular weight of 183.18 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(fluoromethyl)benzoate is sourced from PubChem (CID 59164407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).