tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2-fluoroethyl)carbamate

C15H21ClFNO3 — CID 86622964

IUPACtert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2-fluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCF)Cc1ccc(Cl)c(CO)c1
InChIInChI=1S/C15H21ClFNO3/c1-15(2,3)21-14(20)18(7-6-17)9-11-4-5-13(16)12(8-11)10-19/h4-5,8,19H,6-7,9-10H2,1-3H3
InChIKeyLWCLACKGADKQGW-UHFFFAOYSA-N
MW317.79 g/mol
LogP3.54
Rot. Bonds5

About tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2-fluoroethyl)carbamate

tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2-fluoroethyl)carbamate (PubChem CID 86622964) has the molecular formula C15H21ClFNO3 and a molecular weight of 317.79 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2-fluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2-fluoroethyl)carbamate
PubChem CID86622964
Molecular FormulaC15H21ClFNO3
Molecular Weight317.79 g/mol
Exact Mass317.12
IUPAC Nametert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2-fluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCF)Cc1ccc(Cl)c(CO)c1
InChIInChI=1S/C15H21ClFNO3/c1-15(2,3)21-14(20)18(7-6-17)9-11-4-5-13(16)12(8-11)10-19/h4-5,8,19H,6-7,9-10H2,1-3H3
InChIKeyLWCLACKGADKQGW-UHFFFAOYSA-N
XLogP3.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2-fluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2-fluoroethyl)carbamate (CID 86622964) is tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2-fluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2-fluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2-fluoroethyl)carbamate is CC(C)(C)OC(=O)N(CCF)Cc1ccc(Cl)c(CO)c1.
What is the InChIKey of tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2-fluoroethyl)carbamate?
The InChIKey is LWCLACKGADKQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO3/c1-15(2,3)21-14(20)18(7-6-17)9-11-4-5-13(16)12(8-11)10-19/h4-5,8,19H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2-fluoroethyl)carbamate?
tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2-fluoroethyl)carbamate has a molecular weight of 317.79 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]-N-(2-fluoroethyl)carbamate is sourced from PubChem (CID 86622964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).