tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-ethylcarbamate

C14H18BrClFNO2 — CID 176730099

IUPACtert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1cc(F)c(Br)cc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18BrClFNO2/c1-5-18(13(19)20-14(2,3)4)8-9-6-12(17)10(15)7-11(9)16/h6-7H,5,8H2,1-4H3
InChIKeyHDRQNAQXRMZVSO-UHFFFAOYSA-N
MW366.66 g/mol
LogP5.00
Rot. Bonds3

About tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-ethylcarbamate

tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-ethylcarbamate (PubChem CID 176730099) has the molecular formula C14H18BrClFNO2 and a molecular weight of 366.66 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-ethylcarbamate
PubChem CID176730099
Molecular FormulaC14H18BrClFNO2
Molecular Weight366.66 g/mol
Exact Mass365.02
IUPAC Nametert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1cc(F)c(Br)cc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18BrClFNO2/c1-5-18(13(19)20-14(2,3)4)8-9-6-12(17)10(15)7-11(9)16/h6-7H,5,8H2,1-4H3
InChIKeyHDRQNAQXRMZVSO-UHFFFAOYSA-N
XLogP5.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.66
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-Bromo-2,6-difluoro-benzyl)-(3-methyl-butyl)-carbamic acid tert-butyl ester
CID 57937826
(4-Bromo-3-fluoro-benzyl)-(3-methyl-butyl)carbamic acid tert-butyl ester
CID 57937833
(4-Bromo-benzyl)-(3-fluoro-propyl)-carbamic acid tert-butyl ester
CID 58721921
tert-butyl N-[(5-bromo-3-chloro-2-fluorophenyl)methyl]carbamate
CID 68283623
tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate
CID 70649642
tert-Butyl (4-bromo-2-chloro-5-fluorobenzyl)carbamate
CID 118139126
N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]acetamide
CID 118212260
tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-methylcarbamate
CID 126501647
tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate
CID 142384172
tert-butyl N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]carbamate
CID 142396755
tert-butyl N-[(2-bromo-4-chloro-3-fluorophenyl)methyl]carbamate
CID 148389694
tert-butyl N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]carbamate
CID 152213640

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-ethylcarbamate (CID 176730099) is tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-ethylcarbamate is CCN(Cc1cc(F)c(Br)cc1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-ethylcarbamate?
The InChIKey is HDRQNAQXRMZVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClFNO2/c1-5-18(13(19)20-14(2,3)4)8-9-6-12(17)10(15)7-11(9)16/h6-7H,5,8H2,1-4H3.
What are the key properties of tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-ethylcarbamate?
tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-ethylcarbamate has a molecular weight of 366.66 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-ethylcarbamate is sourced from PubChem (CID 176730099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).