3-phenylpropyl N-(fluoromethyl)carbamate

C11H14FNO2 — CID 175323473

IUPAC3-phenylpropyl N-(fluoromethyl)carbamate
SMILESO=C(NCF)OCCCc1ccccc1
InChIInChI=1S/C11H14FNO2/c12-9-13-11(14)15-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
InChIKeyDDBUBBZXWWPJGD-UHFFFAOYSA-N
MW211.24 g/mol
LogP2.27
Rot. Bonds5

About 3-phenylpropyl N-(fluoromethyl)carbamate

3-phenylpropyl N-(fluoromethyl)carbamate (PubChem CID 175323473) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is 3-phenylpropyl N-(fluoromethyl)carbamate.

Molecular Properties

Compound Name3-phenylpropyl N-(fluoromethyl)carbamate
PubChem CID175323473
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Name3-phenylpropyl N-(fluoromethyl)carbamate
SMILESO=C(NCF)OCCCc1ccccc1
InChIInChI=1S/C11H14FNO2/c12-9-13-11(14)15-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
InChIKeyDDBUBBZXWWPJGD-UHFFFAOYSA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl N-(fluoromethyl)carbamate?
The IUPAC name of 3-phenylpropyl N-(fluoromethyl)carbamate (CID 175323473) is 3-phenylpropyl N-(fluoromethyl)carbamate.
What is the SMILES notation for 3-phenylpropyl N-(fluoromethyl)carbamate?
The canonical SMILES for 3-phenylpropyl N-(fluoromethyl)carbamate is O=C(NCF)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl N-(fluoromethyl)carbamate?
The InChIKey is DDBUBBZXWWPJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2/c12-9-13-11(14)15-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14).
What are the key properties of 3-phenylpropyl N-(fluoromethyl)carbamate?
3-phenylpropyl N-(fluoromethyl)carbamate has a molecular weight of 211.24 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl N-(fluoromethyl)carbamate is sourced from PubChem (CID 175323473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).