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

C15H20BrClFNO2 — CID 176730105

IUPACtert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-propylcarbamate
SMILESCCCN(Cc1cc(F)c(Br)cc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20BrClFNO2/c1-5-6-19(14(20)21-15(2,3)4)9-10-7-13(18)11(16)8-12(10)17/h7-8H,5-6,9H2,1-4H3
InChIKeyHCPMNUSGELQOMR-UHFFFAOYSA-N
MW380.69 g/mol
LogP5.39
Rot. Bonds4

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

tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-propylcarbamate (PubChem CID 176730105) has the molecular formula C15H20BrClFNO2 and a molecular weight of 380.69 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-propylcarbamate
PubChem CID176730105
Molecular FormulaC15H20BrClFNO2
Molecular Weight380.69 g/mol
Exact Mass379.03
IUPAC Nametert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-propylcarbamate
SMILESCCCN(Cc1cc(F)c(Br)cc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20BrClFNO2/c1-5-6-19(14(20)21-15(2,3)4)9-10-7-13(18)11(16)8-12(10)17/h7-8H,5-6,9H2,1-4H3
InChIKeyHCPMNUSGELQOMR-UHFFFAOYSA-N
XLogP5.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.69
LogP ≤ 55.39
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-propylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-propylcarbamate (CID 176730105) is tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-propylcarbamate is CCCN(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-propylcarbamate?
The InChIKey is HCPMNUSGELQOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClFNO2/c1-5-6-19(14(20)21-15(2,3)4)9-10-7-13(18)11(16)8-12(10)17/h7-8H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-propylcarbamate?
tert-butyl N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]-N-propylcarbamate has a molecular weight of 380.69 g/mol, XLogP of 5.39, 4 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-propylcarbamate is sourced from PubChem (CID 176730105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).