methyl N-[(3-amino-4-fluorophenyl)methyl]carbamate

C9H11FN2O2 — CID 89189505

IUPACmethyl N-[(3-amino-4-fluorophenyl)methyl]carbamate
SMILESCOC(=O)NCc1ccc(F)c(N)c1
InChIInChI=1S/C9H11FN2O2/c1-14-9(13)12-5-6-2-3-7(10)8(11)4-6/h2-4H,5,11H2,1H3,(H,12,13)
InChIKeyRGQWTKZIEJCNDV-UHFFFAOYSA-N
MW198.20 g/mol
LogP1.26
Rot. Bonds2

About methyl N-[(3-amino-4-fluorophenyl)methyl]carbamate

methyl N-[(3-amino-4-fluorophenyl)methyl]carbamate (PubChem CID 89189505) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is methyl N-[(3-amino-4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3-amino-4-fluorophenyl)methyl]carbamate
PubChem CID89189505
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Namemethyl N-[(3-amino-4-fluorophenyl)methyl]carbamate
SMILESCOC(=O)NCc1ccc(F)c(N)c1
InChIInChI=1S/C9H11FN2O2/c1-14-9(13)12-5-6-2-3-7(10)8(11)4-6/h2-4H,5,11H2,1H3,(H,12,13)
InChIKeyRGQWTKZIEJCNDV-UHFFFAOYSA-N
XLogP1.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.26
H-Bond Donors ≤ 52
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 N-[(3-amino-4-fluorophenyl)methyl]carbamate?
The IUPAC name of methyl N-[(3-amino-4-fluorophenyl)methyl]carbamate (CID 89189505) is methyl N-[(3-amino-4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for methyl N-[(3-amino-4-fluorophenyl)methyl]carbamate?
The canonical SMILES for methyl N-[(3-amino-4-fluorophenyl)methyl]carbamate is COC(=O)NCc1ccc(F)c(N)c1.
What is the InChIKey of methyl N-[(3-amino-4-fluorophenyl)methyl]carbamate?
The InChIKey is RGQWTKZIEJCNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2/c1-14-9(13)12-5-6-2-3-7(10)8(11)4-6/h2-4H,5,11H2,1H3,(H,12,13).
What are the key properties of methyl N-[(3-amino-4-fluorophenyl)methyl]carbamate?
methyl N-[(3-amino-4-fluorophenyl)methyl]carbamate has a molecular weight of 198.20 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-amino-4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 89189505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).