butyl N-amino-N-[(2-fluorophenyl)methyl]carbamate

C12H17FN2O2 — CID 57083594

IUPACbutyl N-amino-N-[(2-fluorophenyl)methyl]carbamate
SMILESCCCCOC(=O)N(N)Cc1ccccc1F
InChIInChI=1S/C12H17FN2O2/c1-2-3-8-17-12(16)15(14)9-10-6-4-5-7-11(10)13/h4-7H,2-3,8-9,14H2,1H3
InChIKeyHEUIRMHHTNUSAX-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.44
Rot. Bonds5

About butyl N-amino-N-[(2-fluorophenyl)methyl]carbamate

butyl N-amino-N-[(2-fluorophenyl)methyl]carbamate (PubChem CID 57083594) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is butyl N-amino-N-[(2-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Namebutyl N-amino-N-[(2-fluorophenyl)methyl]carbamate
PubChem CID57083594
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Namebutyl N-amino-N-[(2-fluorophenyl)methyl]carbamate
SMILESCCCCOC(=O)N(N)Cc1ccccc1F
InChIInChI=1S/C12H17FN2O2/c1-2-3-8-17-12(16)15(14)9-10-6-4-5-7-11(10)13/h4-7H,2-3,8-9,14H2,1H3
InChIKeyHEUIRMHHTNUSAX-UHFFFAOYSA-N
XLogP2.44
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-amino-N-[(2-fluorophenyl)methyl]carbamate?
The IUPAC name of butyl N-amino-N-[(2-fluorophenyl)methyl]carbamate (CID 57083594) is butyl N-amino-N-[(2-fluorophenyl)methyl]carbamate.
What is the SMILES notation for butyl N-amino-N-[(2-fluorophenyl)methyl]carbamate?
The canonical SMILES for butyl N-amino-N-[(2-fluorophenyl)methyl]carbamate is CCCCOC(=O)N(N)Cc1ccccc1F.
What is the InChIKey of butyl N-amino-N-[(2-fluorophenyl)methyl]carbamate?
The InChIKey is HEUIRMHHTNUSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-2-3-8-17-12(16)15(14)9-10-6-4-5-7-11(10)13/h4-7H,2-3,8-9,14H2,1H3.
What are the key properties of butyl N-amino-N-[(2-fluorophenyl)methyl]carbamate?
butyl N-amino-N-[(2-fluorophenyl)methyl]carbamate has a molecular weight of 240.28 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-amino-N-[(2-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 57083594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).