benzyl N-(4-fluoro-4-methylpentyl)carbamate

C14H20FNO2 — CID 162414958

IUPACbenzyl N-(4-fluoro-4-methylpentyl)carbamate
SMILESCC(C)(F)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C14H20FNO2/c1-14(2,15)9-6-10-16-13(17)18-11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3,(H,16,17)
InChIKeyXNEHLDCRHAOZLL-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.44
Rot. Bonds6

About benzyl N-(4-fluoro-4-methylpentyl)carbamate

benzyl N-(4-fluoro-4-methylpentyl)carbamate (PubChem CID 162414958) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is benzyl N-(4-fluoro-4-methylpentyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-fluoro-4-methylpentyl)carbamate
PubChem CID162414958
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Namebenzyl N-(4-fluoro-4-methylpentyl)carbamate
SMILESCC(C)(F)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C14H20FNO2/c1-14(2,15)9-6-10-16-13(17)18-11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3,(H,16,17)
InChIKeyXNEHLDCRHAOZLL-UHFFFAOYSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-fluoro-4-methylpentyl)carbamate?
The IUPAC name of benzyl N-(4-fluoro-4-methylpentyl)carbamate (CID 162414958) is benzyl N-(4-fluoro-4-methylpentyl)carbamate.
What is the SMILES notation for benzyl N-(4-fluoro-4-methylpentyl)carbamate?
The canonical SMILES for benzyl N-(4-fluoro-4-methylpentyl)carbamate is CC(C)(F)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(4-fluoro-4-methylpentyl)carbamate?
The InChIKey is XNEHLDCRHAOZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-14(2,15)9-6-10-16-13(17)18-11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3,(H,16,17).
What are the key properties of benzyl N-(4-fluoro-4-methylpentyl)carbamate?
benzyl N-(4-fluoro-4-methylpentyl)carbamate has a molecular weight of 253.32 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-fluoro-4-methylpentyl)carbamate is sourced from PubChem (CID 162414958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).