tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylcarbamate

C15H20BrClFNO2 — CID 167530136

IUPACtert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(Cc1ccc(Br)c(Cl)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20BrClFNO2/c1-9(2)19(14(20)21-15(3,4)5)8-10-6-7-11(16)12(17)13(10)18/h6-7,9H,8H2,1-5H3
InChIKeyDYPOQNWKEPALKR-UHFFFAOYSA-N
MW380.69 g/mol
LogP5.39
Rot. Bonds3

About tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylcarbamate

tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylcarbamate (PubChem CID 167530136) has the molecular formula C15H20BrClFNO2 and a molecular weight of 380.69 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylcarbamate
PubChem CID167530136
Molecular FormulaC15H20BrClFNO2
Molecular Weight380.69 g/mol
Exact Mass379.03
IUPAC Nametert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(Cc1ccc(Br)c(Cl)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20BrClFNO2/c1-9(2)19(14(20)21-15(3,4)5)8-10-6-7-11(16)12(17)13(10)18/h6-7,9H,8H2,1-5H3
InChIKeyDYPOQNWKEPALKR-UHFFFAOYSA-N
XLogP5.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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_2', 'substructure': 'N/A'}

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Related Compounds

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Tert-butyl (4-bromo-3-chlorobenzyl)carbamate
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Tert-butyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
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(4-Bromo-3-fluoro-benzyl)-(3-methyl-butyl)carbamic acid tert-butyl ester
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(4-Bromo-benzyl)-(3-fluoro-propyl)-carbamic acid tert-butyl ester
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tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate
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Tert-butyl 2-(4-bromophenyl)-3-fluoroazetidine-1-carboxylate
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tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-chlorocarbamate
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tert-butyl (2R)-2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 124634950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylcarbamate (CID 167530136) is tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylcarbamate is CC(C)N(Cc1ccc(Br)c(Cl)c1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylcarbamate?
The InChIKey is DYPOQNWKEPALKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClFNO2/c1-9(2)19(14(20)21-15(3,4)5)8-10-6-7-11(16)12(17)13(10)18/h6-7,9H,8H2,1-5H3.
What are the key properties of tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylcarbamate has a molecular weight of 380.69 g/mol, XLogP of 5.39, 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-3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 167530136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).