tert-butyl N-[(3-fluoro-4-formylphenyl)methyl]-N-methylcarbamate

C14H18FNO3 — CID 58070375

IUPACtert-butyl N-[(3-fluoro-4-formylphenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(C=O)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18FNO3/c1-14(2,3)19-13(18)16(4)8-10-5-6-11(9-17)12(15)7-10/h5-7,9H,8H2,1-4H3
InChIKeyFFRNMUQOPQCXPG-UHFFFAOYSA-N
MW267.30 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl N-[(3-fluoro-4-formylphenyl)methyl]-N-methylcarbamate

tert-butyl N-[(3-fluoro-4-formylphenyl)methyl]-N-methylcarbamate (PubChem CID 58070375) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is tert-butyl N-[(3-fluoro-4-formylphenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-fluoro-4-formylphenyl)methyl]-N-methylcarbamate
PubChem CID58070375
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Nametert-butyl N-[(3-fluoro-4-formylphenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(C=O)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18FNO3/c1-14(2,3)19-13(18)16(4)8-10-5-6-11(9-17)12(15)7-10/h5-7,9H,8H2,1-4H3
InChIKeyFFRNMUQOPQCXPG-UHFFFAOYSA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-fluoro-4-formylphenyl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3-fluoro-4-formylphenyl)methyl]-N-methylcarbamate (CID 58070375) is tert-butyl N-[(3-fluoro-4-formylphenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3-fluoro-4-formylphenyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3-fluoro-4-formylphenyl)methyl]-N-methylcarbamate is CN(Cc1ccc(C=O)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3-fluoro-4-formylphenyl)methyl]-N-methylcarbamate?
The InChIKey is FFRNMUQOPQCXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-14(2,3)19-13(18)16(4)8-10-5-6-11(9-17)12(15)7-10/h5-7,9H,8H2,1-4H3.
What are the key properties of tert-butyl N-[(3-fluoro-4-formylphenyl)methyl]-N-methylcarbamate?
tert-butyl N-[(3-fluoro-4-formylphenyl)methyl]-N-methylcarbamate has a molecular weight of 267.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-fluoro-4-formylphenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 58070375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).