tert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate

C13H16BrClFNO2 — CID 129136907

IUPACtert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cc(F)c(Br)c(Cl)c1
InChIInChI=1S/C13H16BrClFNO2/c1-7(17-12(18)19-13(2,3)4)8-5-9(15)11(14)10(16)6-8/h5-7H,1-4H3,(H,17,18)
InChIKeyZXPTZRMEVYMKFP-UHFFFAOYSA-N
MW352.63 g/mol
LogP4.83
Rot. Bonds2

About tert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate

tert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate (PubChem CID 129136907) has the molecular formula C13H16BrClFNO2 and a molecular weight of 352.63 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate
PubChem CID129136907
Molecular FormulaC13H16BrClFNO2
Molecular Weight352.63 g/mol
Exact Mass351.00
IUPAC Nametert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cc(F)c(Br)c(Cl)c1
InChIInChI=1S/C13H16BrClFNO2/c1-7(17-12(18)19-13(2,3)4)8-5-9(15)11(14)10(16)6-8/h5-7H,1-4H3,(H,17,18)
InChIKeyZXPTZRMEVYMKFP-UHFFFAOYSA-N
XLogP4.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.63
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-(4-bromophenyl)ethyl)carbamate
CID 11983730
(R)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamate
CID 52987808
(S)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamate
CID 56973617
tert-butyl N-[(3-bromo-5-chlorophenyl)methyl]carbamate
CID 130116119
tert-butyl N-[(3-bromo-4-chlorophenyl)methyl]carbamate
CID 163343313
tert-butyl N-(2-amino-1-(3-chloro-5-fluorophenyl)ethyl)carbamate
CID 146081153
tert-butyl N-[2-amino-2-(3-chloro-5-fluorophenyl)ethyl]carbamate
CID 165621059
tert-butyl N-[2-amino-2-(4-bromo-3-chlorophenyl)ethyl]carbamate
CID 165663426
tert-butyl N-[2-amino-2-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 165795077
Tert-butyl (4-bromo-3-chlorobenzyl)carbamate
CID 57656516
tert-butyl N-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]carbamate
CID 16102911
tert-Butyl [(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate
CID 16680549

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate (CID 129136907) is tert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1cc(F)c(Br)c(Cl)c1.
What is the InChIKey of tert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate?
The InChIKey is ZXPTZRMEVYMKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO2/c1-7(17-12(18)19-13(2,3)4)8-5-9(15)11(14)10(16)6-8/h5-7H,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate?
tert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate has a molecular weight of 352.63 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 129136907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).