tert-butyl N-[(4-chloro-2-fluorophenyl)methoxy]-N-propylcarbamate

C15H21ClFNO3 — CID 167010666

IUPACtert-butyl N-[(4-chloro-2-fluorophenyl)methoxy]-N-propylcarbamate
SMILESCCCN(OCc1ccc(Cl)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21ClFNO3/c1-5-8-18(14(19)21-15(2,3)4)20-10-11-6-7-12(16)9-13(11)17/h6-7,9H,5,8,10H2,1-4H3
InChIKeyGINRANPXTPAOAW-UHFFFAOYSA-N
MW317.79 g/mol
LogP4.56
Rot. Bonds5

About tert-butyl N-[(4-chloro-2-fluorophenyl)methoxy]-N-propylcarbamate

tert-butyl N-[(4-chloro-2-fluorophenyl)methoxy]-N-propylcarbamate (PubChem CID 167010666) has the molecular formula C15H21ClFNO3 and a molecular weight of 317.79 g/mol. Its IUPAC name is tert-butyl N-[(4-chloro-2-fluorophenyl)methoxy]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chloro-2-fluorophenyl)methoxy]-N-propylcarbamate
PubChem CID167010666
Molecular FormulaC15H21ClFNO3
Molecular Weight317.79 g/mol
Exact Mass317.12
IUPAC Nametert-butyl N-[(4-chloro-2-fluorophenyl)methoxy]-N-propylcarbamate
SMILESCCCN(OCc1ccc(Cl)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21ClFNO3/c1-5-8-18(14(19)21-15(2,3)4)20-10-11-6-7-12(16)9-13(11)17/h6-7,9H,5,8,10H2,1-4H3
InChIKeyGINRANPXTPAOAW-UHFFFAOYSA-N
XLogP4.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chloro-2-fluorophenyl)methoxy]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[(4-chloro-2-fluorophenyl)methoxy]-N-propylcarbamate (CID 167010666) is tert-butyl N-[(4-chloro-2-fluorophenyl)methoxy]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-chloro-2-fluorophenyl)methoxy]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[(4-chloro-2-fluorophenyl)methoxy]-N-propylcarbamate is CCCN(OCc1ccc(Cl)cc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-chloro-2-fluorophenyl)methoxy]-N-propylcarbamate?
The InChIKey is GINRANPXTPAOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO3/c1-5-8-18(14(19)21-15(2,3)4)20-10-11-6-7-12(16)9-13(11)17/h6-7,9H,5,8,10H2,1-4H3.
What are the key properties of tert-butyl N-[(4-chloro-2-fluorophenyl)methoxy]-N-propylcarbamate?
tert-butyl N-[(4-chloro-2-fluorophenyl)methoxy]-N-propylcarbamate has a molecular weight of 317.79 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chloro-2-fluorophenyl)methoxy]-N-propylcarbamate is sourced from PubChem (CID 167010666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).